MiMeDB: Showing metabocard for Phytyl diphosphate (MMDBc0049895)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:44 UTC

Update Date

2022-09-01 02:17:06 UTC

MiMeDB ID

MMDBc0049895

Metabolite Identification

Common Name

Phytyl diphosphate

Description

Phytyl diphosphate participates in biosynthesis of steroids as well as porphyrin and metabolism. Phytyl diphosphate is produced from Geranylgeranyl diphosphate in biosynthesis of steroids.

Structure

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


  Mrv1652309042000342D          

 29 28  0  0  0  0            999 V2000
   -2.8083   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -3.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025   -4.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0750   -4.3375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2500   -4.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -5.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -4.3333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -5.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  2  8  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6  9  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  7 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  1  0  0  0  0
 11 12  1  0  0  0  0
 21 24  2  0  0  0  0
  1  2  1  0  0  0  0
 21 25  1  0  0  0  0
 12 13  1  0  0  0  0
 26 23  1  0  0  0  0
 26 20  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  2  0  0  0  0
 13 14  1  0  0  0  0
 26 28  1  0  0  0  0
  3  4  1  0  0  0  0
 17 29  1  0  0  0  0
M  END

HMDB0011116
     RDKit          3D
Phytyl diphosphate
 71 70  0  0  0  0  0  0  0  0999 V2000
    2.6455   -0.6968   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.5382    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.8914    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.1438    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -0.2925    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -1.1161    0.7657 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0695   -1.6303   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851   -0.1311    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -2.3952    1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087   -1.9699    2.8381 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.1246   -3.0069    3.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939   -1.8571    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -0.4276    3.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.3136    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.7360   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    2.5346   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    2.9511   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    3.8601   -2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.9073   -2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.8434   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.1503   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -1.1523   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.1309   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -0.5803   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    0.3285   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -0.2140    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224   -1.3335    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -1.7670    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -0.7791    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -0.5493   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -1.5678   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -0.9713   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    1.7883    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.8690   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.7190   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526    0.8309    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -1.1420    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -0.3280    3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    2.1693    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.6499    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    0.8187   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.3519   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    3.5066    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    2.1118    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    3.6729   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    4.5830   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    3.2217   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    4.4303   -3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.4192   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.3614   -3.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.2566   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.2511   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.1839   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.7949   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -1.7267   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -2.8939   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.6237    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.6338    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -0.0825   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.4505   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830    0.6516   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.2975   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.6320    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.4259    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -2.1427    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -1.5585    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680   -1.1697    3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -2.8526    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367    0.2064    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896   -1.4939    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953   -0.7789    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END


  Mrv1652309042000342D          

 29 28  0  0  0  0            999 V2000
   -2.8083   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667   -4.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -3.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3245   -4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535   -4.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116   -3.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -4.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875   -3.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025   -4.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0750   -4.3375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2500   -4.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -3.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708   -5.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250   -4.3333    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -3.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4208   -5.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  2  8  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
  6  9  1  0  0  0  0
 17 18  2  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  7 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  1  0  0  0  0
 11 12  1  0  0  0  0
 21 24  2  0  0  0  0
  1  2  1  0  0  0  0
 21 25  1  0  0  0  0
 12 13  1  0  0  0  0
 26 23  1  0  0  0  0
 26 20  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  2  0  0  0  0
 13 14  1  0  0  0  0
 26 28  1  0  0  0  0
  3  4  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049895

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+

> <INCHI_KEY>
ITPLBNCCPZSWEU-HMMYKYKNSA-N

> <FORMULA>
C20H42O7P2

> <MOLECULAR_WEIGHT>
456.4908

> <EXACT_MASS>
456.240576722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.42832537336117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
6.493185779666668

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406144385607

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186921617796

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
117.9831

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytyl diphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011116
     RDKit          3D
Phytyl diphosphate
 71 70  0  0  0  0  0  0  0  0999 V2000
    2.6455   -0.6968   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.5382    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.8914    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.1438    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -0.2925    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -1.1161    0.7657 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0695   -1.6303   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851   -0.1311    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -2.3952    1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087   -1.9699    2.8381 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.1246   -3.0069    3.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939   -1.8571    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -0.4276    3.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.3136    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.7360   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    2.5346   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    2.9511   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    3.8601   -2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.9073   -2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.8434   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.1503   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -1.1523   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.1309   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -0.5803   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    0.3285   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -0.2140    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224   -1.3335    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -1.7670    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -0.7791    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -0.5493   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -1.5678   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -0.9713   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    1.7883    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.8690   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.7190   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526    0.8309    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -1.1420    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -0.3280    3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    2.1693    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.6499    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    0.8187   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.3519   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    3.5066    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    2.1118    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    3.6729   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    4.5830   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    3.2217   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    4.4303   -3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.4192   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.3614   -3.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.2566   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.2511   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.1839   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.7949   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -1.7267   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -2.8939   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.6237    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.6338    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -0.0825   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.4505   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830    0.6516   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.2975   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.6320    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.4259    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -2.1427    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -1.5585    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680   -1.1697    3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -2.8526    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367    0.2064    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896   -1.4939    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953   -0.7789    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -5.242  -8.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.912  -7.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.582  -8.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.252  -7.311   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.078  -8.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.408  -7.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.738  -8.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.912  -5.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.408  -5.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.072  -7.313   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.405  -8.084   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.740  -7.316   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.072  -8.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.407  -7.319   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.740  -8.091   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.742  -5.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.063  -7.319   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.393  -8.089   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.723  -7.319   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.058  -8.087   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      20.673  -8.097   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      22.213  -8.097   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      19.133  -8.089   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.665  -6.557   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.665  -9.637   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      17.593  -8.089   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      17.585  -6.549   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.585  -9.629   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.063  -5.779   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    8    3    1                                                  
CONECT    3    2    4                                                       
CONECT    4    5    3                                                       
CONECT    5    4    6                                                       
CONECT    6    9    5    7                                                  
CONECT    7   10    6                                                       
CONECT    8    2                                                            
CONECT    9    6                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   16   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   14   17                                                       
CONECT   16   12                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   26                                                       
CONECT   21   22   23   24   25                                             
CONECT   22   21                                                            
CONECT   23   21   26                                                       
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   23   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0011116
HETATM    1  C1  UNL     1       2.646  -0.697  -0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.807   0.538   0.193  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.020   0.891   0.556  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.261   0.144   0.213  1.00  0.00           C  
HETATM    5  O1  UNL     1       5.955  -0.293   1.337  1.00  0.00           O  
HETATM    6  P1  UNL     1       7.328  -1.116   0.766  1.00  0.00           P  
HETATM    7  O2  UNL     1       7.069  -1.630  -0.643  1.00  0.00           O  
HETATM    8  O3  UNL     1       8.685  -0.131   0.721  1.00  0.00           O  
HETATM    9  O4  UNL     1       7.627  -2.395   1.825  1.00  0.00           O  
HETATM   10  P2  UNL     1       8.909  -1.970   2.838  1.00  0.00           P  
HETATM   11  O5  UNL     1       9.125  -3.007   3.917  1.00  0.00           O  
HETATM   12  O6  UNL     1      10.294  -1.857   1.841  1.00  0.00           O  
HETATM   13  O7  UNL     1       8.674  -0.428   3.495  1.00  0.00           O  
HETATM   14  C5  UNL     1       1.583   1.314   0.556  1.00  0.00           C  
HETATM   15  C6  UNL     1       0.935   1.736  -0.745  1.00  0.00           C  
HETATM   16  C7  UNL     1      -0.321   2.535  -0.512  1.00  0.00           C  
HETATM   17  C8  UNL     1      -0.963   2.951  -1.798  1.00  0.00           C  
HETATM   18  C9  UNL     1       0.054   3.860  -2.568  1.00  0.00           C  
HETATM   19  C10 UNL     1      -1.339   1.907  -2.749  1.00  0.00           C  
HETATM   20  C11 UNL     1      -2.300   0.843  -2.443  1.00  0.00           C  
HETATM   21  C12 UNL     1      -2.035  -0.150  -1.397  1.00  0.00           C  
HETATM   22  C13 UNL     1      -3.181  -1.152  -1.324  1.00  0.00           C  
HETATM   23  C14 UNL     1      -2.818  -2.131  -0.259  1.00  0.00           C  
HETATM   24  C15 UNL     1      -4.536  -0.580  -1.289  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.913   0.328  -0.191  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.927  -0.214   1.192  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.922  -1.333   1.419  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.794  -1.767   2.864  1.00  0.00           C  
HETATM   29  C20 UNL     1      -7.358  -0.779   1.306  1.00  0.00           C  
HETATM   30  H1  UNL     1       3.029  -0.549  -1.647  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.174  -1.568  -0.145  1.00  0.00           H  
HETATM   32  H3  UNL     1       1.577  -0.971  -0.718  1.00  0.00           H  
HETATM   33  H4  UNL     1       4.125   1.788   1.146  1.00  0.00           H  
HETATM   34  H5  UNL     1       5.916   0.869  -0.333  1.00  0.00           H  
HETATM   35  H6  UNL     1       5.030  -0.719  -0.465  1.00  0.00           H  
HETATM   36  H7  UNL     1       8.453   0.831   0.605  1.00  0.00           H  
HETATM   37  H8  UNL     1      10.895  -1.142   2.165  1.00  0.00           H  
HETATM   38  H9  UNL     1       7.778  -0.328   3.912  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.814   2.169   1.209  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.907   0.650   1.124  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.677   0.819  -1.307  1.00  0.00           H  
HETATM   42  H13 UNL     1       1.691   2.352  -1.278  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.048   3.507   0.028  1.00  0.00           H  
HETATM   44  H15 UNL     1      -0.972   2.112   0.252  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.772   3.673  -1.541  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.498   4.583  -1.871  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.756   3.222  -3.101  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.546   4.430  -3.308  1.00  0.00           H  
HETATM   49  H20 UNL     1      -0.360   1.419  -3.107  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.692   2.361  -3.748  1.00  0.00           H  
HETATM   51  H22 UNL     1      -3.336   1.257  -2.264  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.468   0.251  -3.410  1.00  0.00           H  
HETATM   53  H24 UNL     1      -1.746   0.184  -0.404  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.155  -0.795  -1.734  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.102  -1.727  -2.301  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.078  -2.894  -0.675  1.00  0.00           H  
HETATM   57  H28 UNL     1      -2.198  -1.624   0.534  1.00  0.00           H  
HETATM   58  H29 UNL     1      -3.663  -2.634   0.193  1.00  0.00           H  
HETATM   59  H30 UNL     1      -4.758  -0.083  -2.269  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.261  -1.450  -1.266  1.00  0.00           H  
HETATM   61  H32 UNL     1      -5.983   0.652  -0.402  1.00  0.00           H  
HETATM   62  H33 UNL     1      -4.368   1.297  -0.158  1.00  0.00           H  
HETATM   63  H34 UNL     1      -5.315   0.632   1.845  1.00  0.00           H  
HETATM   64  H35 UNL     1      -3.934  -0.426   1.599  1.00  0.00           H  
HETATM   65  H36 UNL     1      -5.887  -2.143   0.693  1.00  0.00           H  
HETATM   66  H37 UNL     1      -4.765  -1.559   3.225  1.00  0.00           H  
HETATM   67  H38 UNL     1      -6.468  -1.170   3.530  1.00  0.00           H  
HETATM   68  H39 UNL     1      -5.980  -2.853   2.992  1.00  0.00           H  
HETATM   69  H40 UNL     1      -7.437   0.206   1.764  1.00  0.00           H  
HETATM   70  H41 UNL     1      -7.990  -1.494   1.878  1.00  0.00           H  
HETATM   71  H42 UNL     1      -7.695  -0.779   0.261  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3   14
CONECT    3    4   33
CONECT    4    5   34   35
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   36
CONECT    9   10
CONECT   10   11   11   12   13
CONECT   12   37
CONECT   13   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   19   45
CONECT   18   46   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23   24   55
CONECT   23   56   57   58
CONECT   24   25   59   60
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   29   65
CONECT   28   66   67   68
CONECT   29   69   70   71
END

HMDB0011116
     RDKit          3D
Phytyl diphosphate
 71 70  0  0  0  0  0  0  0  0999 V2000
    2.6455   -0.6968   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.5382    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.8914    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.1438    0.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -0.2925    1.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278   -1.1161    0.7657 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.0695   -1.6303   -0.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851   -0.1311    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -2.3952    1.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087   -1.9699    2.8381 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.1246   -3.0069    3.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2939   -1.8571    1.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -0.4276    3.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.3136    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.7360   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    2.5346   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    2.9511   -1.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539    3.8601   -2.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390    1.9073   -2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3001    0.8434   -2.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0348   -0.1503   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813   -1.1523   -1.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.1309   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5361   -0.5803   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    0.3285   -0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271   -0.2140    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9224   -1.3335    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7944   -1.7670    2.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -0.7791    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -0.5493   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736   -1.5678   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770   -0.9713   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    1.7883    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9156    0.8690   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.7190   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4526    0.8309    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953   -1.1420    2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -0.3280    3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    2.1693    1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    0.6499    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    0.8187   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.3519   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0480    3.5066    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    2.1118    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716    3.6729   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    4.5830   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556    3.2217   -3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5459    4.4303   -3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.4192   -3.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.3614   -3.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3363    1.2566   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    0.2511   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    0.1839   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -0.7949   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -1.7267   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -2.8939   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -1.6237    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -2.6338    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7584   -0.0825   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.4505   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830    0.6516   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    1.2975   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153    0.6320    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336   -0.4259    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869   -2.1427    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -1.5585    3.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4680   -1.1697    3.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -2.8526    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4367    0.2064    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9896   -1.4939    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6953   -0.7789    0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
M  END

Synonyms

Value	Source
Phytyl diphosphoric acid	Generator

Chemical Formula

C₂₀H₄₂O₇P₂

Average Molecular Weight

456.4908

Monoisotopic Molecular Weight

456.240576722

IUPAC Name

{[hydroxy({[(2E)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

phytyl diphosphate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\COP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b20-15+

InChI Key

ITPLBNCCPZSWEU-HMMYKYKNSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Organic pyrophosphate
Isoprenoid phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polyprenol diphosphate (CHEBI:18187 )
Acyclic diterpenoids (LMPR0104010017 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	4.8	ALOGPS
logP	6.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	117.98 m³·mol⁻¹	ChemAxon
Polarizability	49.43 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 (Non-derivatized) - 70eV, Positive	splash10-004m-9836200000-e105389dd8325128f315	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-1293600000-520630b96fd5d36e401b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4391000000-0fc147e6567238df452a	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdi-6490000000-b4f44ac407eb006b751b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0400900000-fdbb63f463b1b1e05e8b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9210000000-3cf45ac9b2924695bb45	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-9fcecdd44b53bc65fe73	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0001900000-5dcab2f23182eba4625e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1296000000-55c24973b98a2dd44c8d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0adi-7920000000-54b5f548eaf87e415467	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-88bf045f3b9c60ebac1b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2201900000-ce45eea952643a87e736	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9500000000-e41fda1929e93204910c	2021-09-22	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
	Proteobacteria	1
		1
Fungi	Basidiomycota	8	Human Feces
Fungi	Ascomycota	2

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 Feces	Detected but not Quantified									HMDB		details

External Links

HMDB ID

HMDB0011116

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027898

KNApSAcK ID

C00007255

Chemspider ID

4444345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280787

PDB ID

Not Available

ChEBI ID

18187

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. doi: 10.1194/jlr.R600022-JLR200. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. doi: 10.1194/jlr.R700005-JLR200. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Phytyl diphosphate (MMDBc0049895)

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3D-SDF for #<Metabolite:0x000055b76e1ede78>

PDB for #<Metabolite:0x000055b76e1ede78>

3D PDB for #<Metabolite:0x000055b76e1ede78>

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Structure for #<Metabolite:0x000055b76e1ede78>

3D Structure for #<Metabolite:0x000055b76e1ede78>