MiMeDB: Showing metabocard for DG(14:0/15:0/0:0) (MMDBc0031823)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:50:40 UTC

Update Date

2022-08-31 18:25:08 UTC

MiMeDB ID

MMDBc0031823

Metabolite Identification

Common Name

DG(14:0/15:0/0:0)

Description

DG(14:0/15:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(14:0/15:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

DG(15:0/0:0/14:0)
  Mrv1652303032022272D          

 38 37  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23  5  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0093469
     RDKit          3D
DG(15:0/0:0/14:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
   -9.8765    2.3738    3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4251    2.2913    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    1.3615    3.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9264   -0.0238    3.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -1.2223    2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6482   -1.6640    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -1.2430    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3849    0.1602   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379    0.6053   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979    0.3205   -2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9155   -1.0984   -2.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -1.2616   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -0.8544   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -1.6462   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -1.1547   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.1519   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.7674   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -1.4836    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.6211   -0.8385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2264   -0.7203   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.5791   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.8070   -1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.9469   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.1370   -2.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.3469   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.3263   -3.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    1.0175   -3.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    1.4144   -2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.2152   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -0.0818   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039   -0.0550    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557    0.2930    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    1.5709    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4512    1.6894    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7760    1.6949    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4870    0.6292    3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1364    1.1061    5.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4075    2.9900    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3153    1.3755    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9599    2.9199    4.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0565    3.3840    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3716    2.3615    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046    1.9057    4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099    1.4172    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.2979    4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -0.0606    4.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1449   -2.0761    3.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8283   -1.5739    2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5225   -2.8291    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8087   -1.6548    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9054   -1.8538   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2605   -1.6498    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4784    0.6455    0.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3071    0.6877    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3221    1.7636   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2242    0.2935   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068    0.9506   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.7321   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8142   -1.8483   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7989   -1.4208   -3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -2.3307   -3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8720   -0.6684   -4.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370   -1.0160   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    0.2463   -2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6862   -1.5701   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -2.7217   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -0.4195    0.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5705   -2.0871    1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -2.6545   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -1.1808   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -2.4229    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.6381    0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0931   -1.8174   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -2.2286   -3.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126   -0.8084   -4.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.2889   -4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    1.5903   -4.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1631    1.5832   -3.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3548    2.5845   -2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300    1.1323   -3.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    1.9393   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301    1.7444   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653   -0.9045   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279   -0.4399   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3757    0.5613    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8980   -1.1017    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677   -0.5102    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.0027    2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    2.4736    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3238    1.5713   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251    2.6370    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0853    0.8944    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297    2.6741    3.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9208    1.8605    2.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9419   -0.3606    3.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335    0.5012    4.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    0.3358    5.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1987    1.3335    4.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5792    2.0136    5.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  0
 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 37 99  1  0
M  END

DG(15:0/0:0/14:0)
  Mrv1652303032022272D          

 38 37  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1460   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23  5  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031823

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-30(33)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1

> <INCHI_KEY>
QBQHXAHSQVJBAJ-PMERELPUSA-N

> <FORMULA>
C32H62O5

> <MOLECULAR_WEIGHT>
526.843

> <EXACT_MASS>
526.459725096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.61386392745712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
10.669387786999998

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
153.89589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0093469
     RDKit          3D
DG(15:0/0:0/14:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
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 37 99  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(15:0/0:0/14:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.739  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.406 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   23                                                       
CONECT    6    2                                                            
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    5   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0093469
HETATM    1  C1  UNL     1      -9.876   2.374   3.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.425   2.291   2.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.621   1.361   3.380  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.926  -0.024   3.599  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.965  -1.222   2.845  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.648  -1.664   1.663  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.341  -1.243   0.286  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.385   0.160  -0.098  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.238   0.605  -1.491  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.098   0.320  -2.345  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.916  -1.098  -2.731  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.725  -1.262  -3.676  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.424  -0.854  -3.097  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.001  -1.646  -1.905  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.660  -1.155  -1.414  1.00  0.00           C  
HETATM   16  O1  UNL     1      -2.193  -0.152  -1.966  1.00  0.00           O  
HETATM   17  O2  UNL     1      -1.983  -1.767  -0.421  1.00  0.00           O  
HETATM   18  C16 UNL     1      -0.767  -1.484   0.148  1.00  0.00           C  
HETATM   19  C17 UNL     1       0.375  -1.621  -0.838  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.226  -0.720  -1.857  1.00  0.00           O  
HETATM   21  C18 UNL     1       1.700  -1.579  -0.151  1.00  0.00           C  
HETATM   22  O4  UNL     1       2.757  -1.807  -1.033  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.127  -0.947  -2.048  1.00  0.00           C  
HETATM   24  O5  UNL     1       2.558   0.137  -2.276  1.00  0.00           O  
HETATM   25  C20 UNL     1       4.276  -1.347  -2.914  1.00  0.00           C  
HETATM   26  C21 UNL     1       4.666  -0.326  -3.894  1.00  0.00           C  
HETATM   27  C22 UNL     1       5.094   1.018  -3.564  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.261   1.414  -2.829  1.00  0.00           C  
HETATM   29  C24 UNL     1       6.547   1.215  -1.424  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.631  -0.082  -0.764  1.00  0.00           C  
HETATM   31  C26 UNL     1       7.104  -0.055   0.633  1.00  0.00           C  
HETATM   32  C27 UNL     1       8.456   0.293   1.040  1.00  0.00           C  
HETATM   33  C28 UNL     1       9.104   1.571   0.765  1.00  0.00           C  
HETATM   34  C29 UNL     1      10.451   1.689   1.351  1.00  0.00           C  
HETATM   35  C30 UNL     1      10.776   1.695   2.750  1.00  0.00           C  
HETATM   36  C31 UNL     1      10.487   0.629   3.706  1.00  0.00           C  
HETATM   37  C32 UNL     1      11.136   1.106   5.052  1.00  0.00           C  
HETATM   38  H1  UNL     1     -10.408   2.990   2.279  1.00  0.00           H  
HETATM   39  H2  UNL     1     -10.315   1.376   3.047  1.00  0.00           H  
HETATM   40  H3  UNL     1      -9.960   2.920   4.002  1.00  0.00           H  
HETATM   41  H4  UNL     1      -8.057   3.384   2.880  1.00  0.00           H  
HETATM   42  H5  UNL     1      -8.372   2.361   1.521  1.00  0.00           H  
HETATM   43  H6  UNL     1      -7.505   1.906   4.412  1.00  0.00           H  
HETATM   44  H7  UNL     1      -6.510   1.417   3.058  1.00  0.00           H  
HETATM   45  H8  UNL     1      -7.212  -0.298   4.533  1.00  0.00           H  
HETATM   46  H9  UNL     1      -8.920  -0.061   4.286  1.00  0.00           H  
HETATM   47  H10 UNL     1      -8.145  -2.076   3.687  1.00  0.00           H  
HETATM   48  H11 UNL     1      -6.828  -1.574   2.664  1.00  0.00           H  
HETATM   49  H12 UNL     1      -8.523  -2.829   1.638  1.00  0.00           H  
HETATM   50  H13 UNL     1      -9.809  -1.655   1.815  1.00  0.00           H  
HETATM   51  H14 UNL     1      -8.905  -1.854  -0.482  1.00  0.00           H  
HETATM   52  H15 UNL     1      -7.261  -1.650   0.112  1.00  0.00           H  
HETATM   53  H16 UNL     1      -7.478   0.645   0.449  1.00  0.00           H  
HETATM   54  H17 UNL     1      -9.307   0.688   0.302  1.00  0.00           H  
HETATM   55  H18 UNL     1      -8.322   1.764  -1.449  1.00  0.00           H  
HETATM   56  H19 UNL     1      -9.224   0.294  -2.009  1.00  0.00           H  
HETATM   57  H20 UNL     1      -7.107   0.951  -3.304  1.00  0.00           H  
HETATM   58  H21 UNL     1      -6.166   0.732  -1.839  1.00  0.00           H  
HETATM   59  H22 UNL     1      -6.814  -1.848  -1.977  1.00  0.00           H  
HETATM   60  H23 UNL     1      -7.799  -1.421  -3.371  1.00  0.00           H  
HETATM   61  H24 UNL     1      -5.716  -2.331  -3.991  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.872  -0.668  -4.619  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.637  -1.016  -3.882  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.404   0.246  -2.908  1.00  0.00           H  
HETATM   65  H28 UNL     1      -4.686  -1.570  -1.043  1.00  0.00           H  
HETATM   66  H29 UNL     1      -3.898  -2.722  -2.207  1.00  0.00           H  
HETATM   67  H30 UNL     1      -0.811  -0.420   0.523  1.00  0.00           H  
HETATM   68  H31 UNL     1      -0.571  -2.087   1.069  1.00  0.00           H  
HETATM   69  H32 UNL     1       0.232  -2.655  -1.300  1.00  0.00           H  
HETATM   70  H33 UNL     1       0.214  -1.181  -2.749  1.00  0.00           H  
HETATM   71  H34 UNL     1       1.739  -2.423   0.598  1.00  0.00           H  
HETATM   72  H35 UNL     1       1.853  -0.638   0.424  1.00  0.00           H  
HETATM   73  H36 UNL     1       5.093  -1.817  -2.365  1.00  0.00           H  
HETATM   74  H37 UNL     1       3.871  -2.229  -3.564  1.00  0.00           H  
HETATM   75  H38 UNL     1       5.513  -0.808  -4.517  1.00  0.00           H  
HETATM   76  H39 UNL     1       3.850  -0.289  -4.721  1.00  0.00           H  
HETATM   77  H40 UNL     1       5.083   1.590  -4.600  1.00  0.00           H  
HETATM   78  H41 UNL     1       4.163   1.583  -3.095  1.00  0.00           H  
HETATM   79  H42 UNL     1       6.355   2.584  -2.978  1.00  0.00           H  
HETATM   80  H43 UNL     1       7.230   1.132  -3.440  1.00  0.00           H  
HETATM   81  H44 UNL     1       7.354   1.939  -1.077  1.00  0.00           H  
HETATM   82  H45 UNL     1       5.630   1.744  -0.873  1.00  0.00           H  
HETATM   83  H46 UNL     1       7.065  -0.905  -1.377  1.00  0.00           H  
HETATM   84  H47 UNL     1       5.528  -0.440  -0.657  1.00  0.00           H  
HETATM   85  H48 UNL     1       6.376   0.561   1.256  1.00  0.00           H  
HETATM   86  H49 UNL     1       6.898  -1.102   1.071  1.00  0.00           H  
HETATM   87  H50 UNL     1       9.168  -0.510   0.592  1.00  0.00           H  
HETATM   88  H51 UNL     1       8.530   0.003   2.142  1.00  0.00           H  
HETATM   89  H52 UNL     1       8.469   2.474   0.897  1.00  0.00           H  
HETATM   90  H53 UNL     1       9.324   1.571  -0.372  1.00  0.00           H  
HETATM   91  H54 UNL     1      10.925   2.637   0.895  1.00  0.00           H  
HETATM   92  H55 UNL     1      11.085   0.894   0.800  1.00  0.00           H  
HETATM   93  H56 UNL     1      10.430   2.674   3.249  1.00  0.00           H  
HETATM   94  H57 UNL     1      11.921   1.861   2.819  1.00  0.00           H  
HETATM   95  H58 UNL     1      10.942  -0.361   3.530  1.00  0.00           H  
HETATM   96  H59 UNL     1       9.433   0.501   4.043  1.00  0.00           H  
HETATM   97  H60 UNL     1      10.948   0.336   5.825  1.00  0.00           H  
HETATM   98  H61 UNL     1      12.199   1.334   4.889  1.00  0.00           H  
HETATM   99  H62 UNL     1      10.579   2.014   5.356  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   67   68
CONECT   19   20   21   69
CONECT   20   70
CONECT   21   22   71   72
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   32   85   86
CONECT   32   33   87   88
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   97   98   99
END

HMDB0093469
     RDKit          3D
DG(15:0/0:0/14:0)
 99 98  0  0  0  0  0  0  0  0999 V2000
   -9.8765    2.3738    3.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4251    2.2913    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6212    1.3615    3.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9264   -0.0238    3.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9647   -1.2223    2.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6482   -1.6640    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3406   -1.2430    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3849    0.1602   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379    0.6053   -1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0979    0.3205   -2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9155   -1.0984   -2.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7247   -1.2616   -3.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237   -0.8544   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0012   -1.6462   -1.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -1.1547   -1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932   -0.1519   -1.9661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -1.7674   -0.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -1.4836    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745   -1.6211   -0.8385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2264   -0.7203   -1.8572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.5791   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -1.8070   -1.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275   -0.9469   -2.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.1370   -2.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.3469   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6656   -0.3263   -3.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    1.0175   -3.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    1.4144   -2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.2152   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -0.0818   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1039   -0.0550    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4557    0.2930    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1037    1.5709    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4512    1.6894    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7760    1.6949    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4870    0.6292    3.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1364    1.1061    5.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4075    2.9900    2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3153    1.3755    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9599    2.9199    4.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0565    3.3840    2.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3716    2.3615    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5046    1.9057    4.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099    1.4172    3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.2979    4.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9201   -0.0606    4.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
1-pentadecanoyl-3-myristoyl-sn-glycerol	Lipid Annotator, HMDB
DG(15:0/0:0/14:0)	Lipid Annotator
DG(29:0)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
DAG(15:0/0:0/14:0)	Lipid Annotator, HMDB
DAG(29:0)	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
Diacylglycerol(15:0/0:0/14:0)	Lipid Annotator, HMDB
1-pentadecanoyl-3-tetradecanoyl-sn-glycerol	Lipid Annotator, HMDB
Diacylglycerol(29:0)	Lipid Annotator, HMDB

Chemical Formula

C₃₂H₆₂O₅

Average Molecular Weight

526.843

Monoisotopic Molecular Weight

526.459725096

IUPAC Name

(2S)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

Traditional Name

(2S)-2-hydroxy-3-(tetradecanoyloxy)propyl pentadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](O)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(35)37-29-30(33)28-36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h30,33H,3-29H2,1-2H3/t30-/m0/s1

InChI Key

QBQHXAHSQVJBAJ-PMERELPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.5e-05 g/L	ALOGPS
logP	9.42	ALOGPS
logP	10.67	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	153.9 m³·mol⁻¹	ChemAxon
Polarizability	69.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-077v-6369680000-ac9bd5da876a4a6362bf	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-3290180000-528ca3f65becde67357a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bs-9270220000-ba6b0945049f950fdd4c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6u-9340000000-591395fad21a1e90a03c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0092080000-654d005e710ea3183adc	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00bc-2090010000-6dbbc2ffdb5674b7b58c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0adl-0290000000-26bef057fb96a6a7bf96	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

All Tissues

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76bb42a80>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human All Tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597	details

External Links

HMDB ID

HMDB0093469

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB065430

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. doi: 10.1042/bj0900140. [PubMed:5832283 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. doi: 10.1038/sj.ejcn.1601470. [PubMed:12494309 ]
Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]

Showing metabocard for DG(14:0/15:0/0:0) (MMDBc0031823)

MOL for #<Metabolite:0x000055b76a9716a8>

3D MOL for #<Metabolite:0x000055b76a9716a8>

3D SDF for #<Metabolite:0x000055b76a9716a8>

3D-SDF for #<Metabolite:0x000055b76a9716a8>

PDB for #<Metabolite:0x000055b76a9716a8>

3D PDB for #<Metabolite:0x000055b76a9716a8>

SMILES for #<Metabolite:0x000055b76a9716a8>

INCHI for #<Metabolite:0x000055b76a9716a8>

Structure for #<Metabolite:0x000055b76a9716a8>

3D Structure for #<Metabolite:0x000055b76a9716a8>