Showing metabocard for Stachyose (MMDBc0000247)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:41:14 UTC
Update Date2022-08-31 00:16:07 UTC
Metabolite IDMMDBc0000247
Metabolite Identification
Common NameStachyose
DescriptionStachyose is a tetrasaccharide consisting of two D-galactose units, one D-glucose unit, and one D-fructose unit sequentially linked. Stachyose is a normal human metabolite present in human milk and is naturally found in many vegetables (e.g. green beans, soybeans and other beans) and plants. The glycosylation of serum transferrin from galactosemic patients with a deficiency of galactose-1-phosphate uridyl transferase (EC 2. 7.7 12) is abnormal but becomes normal after treatment with a galactose-free diet. Adhering to a galactose-free diet by strictly avoiding dairy products and known hidden sources of galactose does not completely normalize galactose-1-phosphate (gal-1-P) in erythrocytes from patients with galactosemia, since galactose released from stachyose may be absorbed and contribute to elevated gal-1-P values in erythrocytes of galactosemic patients. (PMID: 7671975 , 9499382 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560bdebf9c40>


  Mrv1652305122020032D          

 45 48  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x0000560bdebf9c40>

HMDB0003553
     RDKit          3D
Stachyose
 87 90  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for #<Metabolite:0x0000560bdebf9c40>


  Mrv1652305122020032D          

 45 48  0  0  0  0            999 V2000
   -4.5250   -0.6179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9522    2.2683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1913   -0.6192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1922   -1.4442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9071   -1.8559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6211   -1.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9066   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -1.8554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    2.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9522    3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    0.6183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -2.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -3.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -0.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -0.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3344    0.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6663    1.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215    1.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7473    1.8913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0025    1.1059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4361    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880    0.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328    2.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    3.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648   -0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  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
 17 13  1  0  0  0  0
  1 18  1  6  0  0  0
  2 19  1  6  0  0  0
  3 20  1  6  0  0  0
  8 21  1  6  0  0  0
  7 22  1  6  0  0  0
 12 23  1  6  0  0  0
 14 24  1  6  0  0  0
 16 25  1  6  0  0  0
  6 26  1  1  0  0  0
  5 27  1  1  0  0  0
 10 28  1  1  0  0  0
 11 29  1  1  0  0  0
 13 30  1  1  0  0  0
 15 31  1  1  0  0  0
 21 27  1  0  0  0  0
 30 28  1  0  0  0  0
 20 32  1  0  0  0  0
 34 33  1  6  0  0  0
 33 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  1  0  0  0
 38 42  1  1  0  0  0
 39 41  1  6  0  0  0
 37 40  1  6  0  0  0
 40 44  1  0  0  0  0
 43 45  1  0  0  0  0
 16 34  1  0  0  0  0
 34 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000247

> <DATABASE_NAME>
MIME

> <SMILES>
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1

> <INCHI_KEY>
UQZIYBXSHAGNOE-XNSRJBNMSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.607179665511424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-8.070506255

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.050654679135956

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.625796316968836

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.6007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x0000560bdebf9c40>

HMDB0003553
     RDKit          3D
Stachyose
 87 90  0  0  0  0  0  0  0  0999 V2000
    4.6087    4.2034    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442    2.9213    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9192    1.9760    1.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5184    0.6794    1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.1550    1.4926 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197   -1.3930    2.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.1117    2.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.4649    0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7058   -1.0891   -0.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844   -0.3310   -1.5314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.7398   -1.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825   -0.0047   -0.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.0705   -1.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.0493   -1.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2120   -0.9150    0.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    0.0147   -0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4285   -0.4968    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    0.3596    0.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6425   -0.1616    1.0720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9762    0.6420    2.1250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5874    1.8251    1.8610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9710    1.8194    2.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8463    1.6399    3.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7534    2.1716    0.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7697    3.1285    0.3369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1935    0.9934   -0.4236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5600    1.0326   -0.6553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8194   -0.3256    0.1663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6188   -1.3113   -0.8034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    0.4406   -1.5609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6136    1.1240   -1.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3872   -0.7933   -2.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2742   -1.7491   -1.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -1.3680   -2.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2566   -0.6552   -3.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -2.2175   -1.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9169   -2.7013   -2.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -2.9113   -1.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8817   -4.2856   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.4678   -1.0052 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3499   -2.3926   -1.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    0.6549    1.8606 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9239    0.2035    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3512    2.0199    1.4194 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0711    3.0509    2.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7958    4.2953    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    2.9601    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    2.6704    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    2.3598    2.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.1264    3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5169   -2.0152    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -1.6718    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635   -1.2720    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.4667   -2.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002   -0.1130    0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    1.1108   -1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122   -2.0258   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.9554    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271   -0.5299    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -1.5396    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483   -1.1593    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0031    2.6360    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4738    2.8185    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534    1.0955    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834    2.5165    4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412    2.6558   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4673    2.9348   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6845    1.0951   -1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7258    1.3641   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6685   -0.6995    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1822   -2.1023   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.1521   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    2.0639   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6262   -0.5381   -3.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -2.5490   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642   -2.4238   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.0761   -4.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -2.5708   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -3.5566   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666   -2.7047   -3.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -4.6761   -2.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847   -3.1169   -0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -1.6876   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    0.5682    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    0.8723    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    2.0432    0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9741    2.7134    2.2899 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
  5  8  1  6
  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  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 11 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  3  1  0
 40  9  1  0
 34 14  1  0
 28 19  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  1
  6 50  1  0
  6 51  1  0
  7 52  1  0
  9 53  1  1
 11 54  1  6
 12 55  1  0
 12 56  1  0
 14 57  1  1
 16 58  1  1
 17 59  1  0
 17 60  1  0
 19 61  1  1
 21 62  1  1
 22 63  1  0
 22 64  1  0
 23 65  1  0
 24 66  1  6
 25 67  1  0
 26 68  1  6
 27 69  1  0
 28 70  1  1
 29 71  1  0
 30 72  1  6
 31 73  1  0
 32 74  1  6
 33 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  1
 37 79  1  0
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 39 81  1  0
 40 82  1  1
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  6
 45 87  1  0
M  END
Download

PDB for #<Metabolite:0x0000560bdebf9c40>

HEADER    PROTEIN                                 12-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAY-20         0                                  
HETATM    1  C   UNK     0      -8.447  -1.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.448  -2.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.115  -3.464   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.780  -2.695   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.779  -1.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.112  -0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.111   3.464   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.111   1.924   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.778   1.153   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.444   1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.444   3.464   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.777   4.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.224  -1.156   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.225  -2.696   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.560  -3.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.893  -2.693   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.559  -0.385   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.780  -0.383   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.782  -3.463   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.115  -5.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.445   1.154   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.445   4.234   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.777   5.774   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.892  -3.466   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.226  -3.463   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.112   1.156   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.445  -0.385   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.890   1.154   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.890   4.234   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.890  -0.386   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.560  -5.004   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.781  -5.774   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.225  -0.383   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.892  -1.154   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.224   1.158   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.977   2.064   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.453   3.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.995   3.530   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.471   2.064   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.547   4.778   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.938   1.588   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.901   4.778   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.598   0.459   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.174   6.186   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       7.774  -1.073   0.000  0.00  0.00           O+0
CONECT    1    2    6   18                                                  
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    1   26                                                  
CONECT    7    8   12   22                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   28                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11    7   23                                                  
CONECT   13   14   17   30                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   25   34                                                  
CONECT   17   13   34                                                       
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3   32                                                       
CONECT   21    8   27                                                       
CONECT   22    7                                                            
CONECT   23   12                                                            
CONECT   24   14                                                            
CONECT   25   16                                                            
CONECT   26    6                                                            
CONECT   27    5   21                                                       
CONECT   28   10   30                                                       
CONECT   29   11                                                            
CONECT   30   13   28                                                       
CONECT   31   15                                                            
CONECT   32   20                                                            
CONECT   33   34   35                                                       
CONECT   34   33   16   17                                                  
CONECT   35   33   39   36   43                                             
CONECT   36   37   35                                                       
CONECT   37   38   36   40                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   35   41                                                  
CONECT   40   37   44                                                       
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   35   45                                                       
CONECT   44   40                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END
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3D PDB for #<Metabolite:0x0000560bdebf9c40>

COMPND    HMDB0003553
HETATM    1  O1  UNL     1       4.609   4.203   1.268  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.044   2.921   1.094  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.919   1.976   1.886  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.518   0.679   1.827  1.00  0.00           O  
HETATM    5  C3  UNL     1       5.557  -0.155   1.493  1.00  0.00           C  
HETATM    6  C4  UNL     1       5.620  -1.393   2.351  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.454  -2.112   2.254  1.00  0.00           O  
HETATM    8  O4  UNL     1       5.709  -0.465   0.184  1.00  0.00           O  
HETATM    9  C5  UNL     1       4.706  -1.089  -0.488  1.00  0.00           C  
HETATM   10  O5  UNL     1       4.184  -0.331  -1.531  1.00  0.00           O  
HETATM   11  C6  UNL     1       2.863  -0.740  -1.832  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.883  -0.005  -0.981  1.00  0.00           C  
HETATM   13  O6  UNL     1       0.590  -0.070  -1.129  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.293  -1.049  -1.041  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.212  -0.915   0.016  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.186   0.015  -0.154  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.429  -0.497   0.551  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.520   0.360   0.430  1.00  0.00           O  
HETATM   19  C11 UNL     1      -5.642  -0.162   1.072  1.00  0.00           C  
HETATM   20  O9  UNL     1      -5.976   0.642   2.125  1.00  0.00           O  
HETATM   21  C12 UNL     1      -6.587   1.825   1.861  1.00  0.00           C  
HETATM   22  C13 UNL     1      -7.971   1.819   2.518  1.00  0.00           C  
HETATM   23  O10 UNL     1      -7.846   1.640   3.886  1.00  0.00           O  
HETATM   24  C14 UNL     1      -6.753   2.172   0.405  1.00  0.00           C  
HETATM   25  O11 UNL     1      -7.770   3.129   0.337  1.00  0.00           O  
HETATM   26  C15 UNL     1      -7.194   0.993  -0.424  1.00  0.00           C  
HETATM   27  O12 UNL     1      -8.560   1.033  -0.655  1.00  0.00           O  
HETATM   28  C16 UNL     1      -6.819  -0.326   0.166  1.00  0.00           C  
HETATM   29  O13 UNL     1      -6.619  -1.311  -0.803  1.00  0.00           O  
HETATM   30  C17 UNL     1      -2.416   0.441  -1.561  1.00  0.00           C  
HETATM   31  O14 UNL     1      -3.614   1.124  -1.733  1.00  0.00           O  
HETATM   32  C18 UNL     1      -2.387  -0.793  -2.432  1.00  0.00           C  
HETATM   33  O15 UNL     1      -3.274  -1.749  -1.947  1.00  0.00           O  
HETATM   34  C19 UNL     1      -0.996  -1.368  -2.362  1.00  0.00           C  
HETATM   35  O16 UNL     1      -0.257  -0.655  -3.339  1.00  0.00           O  
HETATM   36  C20 UNL     1       2.740  -2.218  -1.687  1.00  0.00           C  
HETATM   37  O17 UNL     1       1.917  -2.701  -2.693  1.00  0.00           O  
HETATM   38  C21 UNL     1       4.095  -2.911  -1.975  1.00  0.00           C  
HETATM   39  O18 UNL     1       3.882  -4.286  -1.832  1.00  0.00           O  
HETATM   40  C22 UNL     1       5.134  -2.468  -1.005  1.00  0.00           C  
HETATM   41  O19 UNL     1       6.350  -2.393  -1.679  1.00  0.00           O  
HETATM   42  C23 UNL     1       6.835   0.655   1.861  1.00  0.00           C  
HETATM   43  O20 UNL     1       7.924   0.204   1.121  1.00  0.00           O  
HETATM   44  C24 UNL     1       6.351   2.020   1.419  1.00  0.00           C  
HETATM   45  O21 UNL     1       7.071   3.051   2.011  1.00  0.00           O  
HETATM   46  H1  UNL     1       4.796   4.295   2.246  1.00  0.00           H  
HETATM   47  H2  UNL     1       3.059   2.960   1.596  1.00  0.00           H  
HETATM   48  H3  UNL     1       3.980   2.670   0.027  1.00  0.00           H  
HETATM   49  H4  UNL     1       4.884   2.360   2.947  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.780  -1.126   3.434  1.00  0.00           H  
HETATM   51  H6  UNL     1       6.517  -2.015   2.106  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.718  -1.672   2.750  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.863  -1.272   0.199  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.695  -0.467  -2.892  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.200  -0.113   0.133  1.00  0.00           H  
HETATM   56  H11 UNL     1       2.179   1.111  -1.122  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.212  -2.026  -0.778  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.874   0.955   0.405  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.227  -0.530   1.669  1.00  0.00           H  
HETATM   60  H15 UNL     1      -3.688  -1.540   0.303  1.00  0.00           H  
HETATM   61  H16 UNL     1      -5.348  -1.159   1.535  1.00  0.00           H  
HETATM   62  H17 UNL     1      -6.003   2.636   2.354  1.00  0.00           H  
HETATM   63  H18 UNL     1      -8.474   2.819   2.390  1.00  0.00           H  
HETATM   64  H19 UNL     1      -8.653   1.095   2.025  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.583   2.517   4.262  1.00  0.00           H  
HETATM   66  H21 UNL     1      -5.841   2.656  -0.001  1.00  0.00           H  
HETATM   67  H22 UNL     1      -8.467   2.935  -0.313  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.684   1.095  -1.423  1.00  0.00           H  
HETATM   69  H24 UNL     1      -8.726   1.364  -1.570  1.00  0.00           H  
HETATM   70  H25 UNL     1      -7.668  -0.700   0.790  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.182  -2.102  -0.370  1.00  0.00           H  
HETATM   72  H27 UNL     1      -1.614   1.152  -1.877  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.559   2.064  -1.436  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.626  -0.538  -3.498  1.00  0.00           H  
HETATM   75  H30 UNL     1      -3.320  -2.549  -2.516  1.00  0.00           H  
HETATM   76  H31 UNL     1      -0.964  -2.424  -2.629  1.00  0.00           H  
HETATM   77  H32 UNL     1      -0.509  -1.076  -4.217  1.00  0.00           H  
HETATM   78  H33 UNL     1       2.373  -2.571  -0.706  1.00  0.00           H  
HETATM   79  H34 UNL     1       1.494  -3.557  -2.475  1.00  0.00           H  
HETATM   80  H35 UNL     1       4.367  -2.705  -3.028  1.00  0.00           H  
HETATM   81  H36 UNL     1       3.464  -4.676  -2.624  1.00  0.00           H  
HETATM   82  H37 UNL     1       5.285  -3.117  -0.145  1.00  0.00           H  
HETATM   83  H38 UNL     1       6.885  -1.688  -1.291  1.00  0.00           H  
HETATM   84  H39 UNL     1       6.961   0.568   2.953  1.00  0.00           H  
HETATM   85  H40 UNL     1       8.293   0.872   0.519  1.00  0.00           H  
HETATM   86  H41 UNL     1       6.399   2.043   0.314  1.00  0.00           H  
HETATM   87  H42 UNL     1       7.974   2.713   2.290  1.00  0.00           H  
CONECT    1    2   46
CONECT    2    3   47   48
CONECT    3    4   44   49
CONECT    4    5
CONECT    5    6    8   42
CONECT    6    7   50   51
CONECT    7   52
CONECT    8    9
CONECT    9   10   40   53
CONECT   10   11
CONECT   11   12   36   54
CONECT   12   13   55   56
CONECT   13   14
CONECT   14   15   34   57
CONECT   15   16
CONECT   16   17   30   58
CONECT   17   18   59   60
CONECT   18   19
CONECT   19   20   28   61
CONECT   20   21
CONECT   21   22   24   62
CONECT   22   23   63   64
CONECT   23   65
CONECT   24   25   26   66
CONECT   25   67
CONECT   26   27   28   68
CONECT   27   69
CONECT   28   29   70
CONECT   29   71
CONECT   30   31   32   72
CONECT   31   73
CONECT   32   33   34   74
CONECT   33   75
CONECT   34   35   76
CONECT   35   77
CONECT   36   37   38   78
CONECT   37   79
CONECT   38   39   40   80
CONECT   39   81
CONECT   40   41   82
CONECT   41   83
CONECT   42   43   44   84
CONECT   43   85
CONECT   44   45   86
CONECT   45   87
END
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SMILES for #<Metabolite:0x0000560bdebf9c40>

OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
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INCHI for #<Metabolite:0x0000560bdebf9c40>

InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
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Synonyms
ValueSource
alpha-D-Galp-(1->6)-alpha-D-galp-(1->6)-alpha-D-GLCP-(12)-beta-D-frufChEBI
O-alpha-D-Galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-(1->6)O-alpha-D-galactopyranosyl-beta-D-fructofuranosideChEBI
a-D-Galp-(1->6)-a-D-galp-(1->6)-a-D-GLCP-(12)-b-D-frufGenerator
Α-D-galp-(1->6)-α-D-galp-(1->6)-α-D-GLCP-(12)-β-D-frufGenerator
O-a-D-Galactopyranosyl-(1->6)O-a-D-galactopyranosyl-(1->6)O-a-D-galactopyranosyl-b-D-fructofuranosideGenerator
O-Α-D-galactopyranosyl-(1->6)O-α-D-galactopyranosyl-(1->6)O-α-D-galactopyranosyl-β-D-fructofuranosideGenerator
beta-D-Fructofuranosyl O-alpha-D-galactopyranosyl-(1->6)-O-alpha-D-galactopyranosyl-(1->6)-alpha-D-glucopyranosideHMDB
D-StachyoseHMDB
Β-D-fructofuranosyl O-α-D-galactopyranosyl-(1→6)-O-α-D-galactopyranosyl-(1→6)-α-D-glucopyranosideHMDB
StachyoseHMDB
Molecular FormulaC24H42O21
Average Mass666.5777
Monoisotopic Mass666.221858406
IUPAC Name(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6S)-6-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number470-55-3
SMILES
OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1
InChI KeyUQZIYBXSHAGNOE-XNSRJBNMSA-N