Hmdb loader

Showing metabocard for 28-Glucosylsiaresinolate 3-arabinoside (HMDB0037909)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:09:46 UTC
Update Date2022-03-07 02:55:33 UTC
HMDB IDHMDB0037909
Secondary Accession Numbers
  • HMDB37909
Metabolite Identification
Common Name28-Glucosylsiaresinolate 3-arabinoside
Description28-Glucosylsiaresinolate 3-arabinoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 28-Glucosylsiaresinolate 3-arabinoside.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

  Mrv0541 01241302332D          

 55 61  0  0  0  0            999 V2000
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M  END
Download

3D MOL for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

HMDB0037909
     RDKit          3D
28-Glucosylsiaresinolate 3-arabinoside
120126  0  0  0  0  0  0  0  0999 V2000
   -4.9118   -3.3829    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7047   -0.0842    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1100   -0.7036   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2084   -1.4880   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -1.1281    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.2565    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -1.6429   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.4576    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.9601    3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058    0.7570    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.5921    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -2.4589    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -1.7026   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.8246   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.2800    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -1.4627   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -1.2969   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.1752   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -0.1054    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -1.8191    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.2927    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 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
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 33 44  1  0
 44 45  1  0
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 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  6
 25 52  1  0
 52 53  1  0
 53 54  1  0
 53  2  1  0
 52  6  1  0
 19 10  1  0
 50 23  1  0
 50 28  1  0
 47 29  1  0
 42 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
 10 65  1  1
 12 66  1  1
 13 67  1  0
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 15 70  1  6
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 22 78  1  0
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 30 87  1  0
 30 88  1  0
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 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  1
 35 95  1  1
 37 96  1  0
 37 97  1  0
 38 98  1  1
 39 99  1  0
 40100  1  1
 41101  1  0
 42102  1  6
 43103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 46108  1  0
 46109  1  0
 47110  1  0
 48111  1  0
 48112  1  0
 49113  1  0
 49114  1  0
 51115  1  0
 51116  1  0
 51117  1  0
 52118  1  1
 53119  1  1
 54120  1  0
M  END
Download

3D SDF for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

  Mrv0541 01241302332D          

 55 61  0  0  0  0            999 V2000
   -5.1464   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609   -9.9197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1464  -10.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -9.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -9.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7175   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175  -10.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -9.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -9.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0030   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -7.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -8.6821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2886   -7.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -7.4446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5741   -9.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -7.8571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8596   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -6.6196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1452   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1464  -11.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8609  -10.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -8.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030   -8.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -9.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712   -8.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686   -9.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886   -6.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -5.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -9.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -9.5441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7853   -9.1316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7853   -8.3066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0709   -7.8941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3564   -8.3067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6419   -7.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -7.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -7.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -9.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708  -10.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564  -10.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2899   -9.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043   -8.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188   -9.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7188   -9.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0044  -10.3321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2899   -9.9196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5754  -10.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0043  -11.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4333  -10.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4333   -8.6821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741   -8.2696    0.0000 H   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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 51  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
 18 28  1  1  0  0  0
 28 39  1  0  0  0  0
 28 29  2  0  0  0  0
 20 30  1  6  0  0  0
 19 31  1  0  0  0  0
 19 32  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
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  6  0  0  0
 34 43  1  1  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  1  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  1  0  0  0
 15 55  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0037909

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
SLQHZBXUSQZYTB-ZABDJLAHSA-N

> <FORMULA>
C41H66O13

> <MOLECULAR_WEIGHT>
766.9549

> <EXACT_MASS>
766.450342198

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
83.49626075871647

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.0334072993333328

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.449539866689182

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.918000166219683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093680175877

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
193.94500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

HMDB0037909
     RDKit          3D
28-Glucosylsiaresinolate 3-arabinoside
120126  0  0  0  0  0  0  0  0999 V2000
   -4.9118   -3.3829    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -3.0434    2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184   -4.4208    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -2.4942    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -2.0211   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484   -0.8274    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7602    0.1829    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7933    0.6775    1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6878    0.5483   -0.3749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7221    1.4816   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9706    0.9238   -0.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7466    1.2446   -1.2402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3777    0.4845   -2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060   -0.8887   -2.3252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9049    2.7035   -1.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1337    3.2046   -1.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380    3.5133   -0.8291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7294    4.7605   -1.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    2.7397   -0.9137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5624    3.5573   -0.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -0.2050   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.7671   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -1.1765   -0.1548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7448   -2.7094   -0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429   -0.6588    1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.1685    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.6669    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.5038    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7027    0.7839    0.0770 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0555    1.2238   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.9893    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500    2.2775    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    1.0649    0.7538 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1133    1.0559   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414    1.3476   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6260    2.7115   -0.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670    2.8817   -1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    2.0121   -0.4504 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2015    2.2997   -0.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6913    0.5240   -0.7594 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5398    0.0567   -1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2617    0.4748   -1.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8022   -0.7819   -1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8165   -0.1933    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -1.3877    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8841   -0.2685    2.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.3792    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -1.6198   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -1.9611    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395   -0.7703   -0.3684 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9230   -0.7851   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647   -1.0009    1.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9625   -2.1444    2.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7966   -2.9062    2.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108   -3.9365    2.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2106   -2.4718    3.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3353   -4.0883    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -4.5085    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -4.4883    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852   -5.2434    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8879   -3.2978    0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7037   -1.6697    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -2.8188   -0.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   -1.6318   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5720    1.8020    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7875    0.8704   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    0.7752   -2.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1674    0.7725   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0670   -1.1727   -1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7665    2.8787   -2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0525    3.2539   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0934    3.5882    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334    5.1537   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    2.5666   -1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    4.0901    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6035   -0.2660   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.9114   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.5943   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.0349   -1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -3.2343    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -3.0124   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7682   -3.1010   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    0.5265    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.2421    2.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7721    1.7869    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745    1.3212   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362    2.0493   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    0.4653   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    1.8373   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.9282    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    2.8509    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.8132    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    2.9953    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    1.2651    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8682    1.4038    0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2195    3.9357   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1902    2.7873   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    2.2058    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2768    1.8283   -1.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -0.0842    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1100   -0.7036   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3157    0.9493   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084   -1.4880   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903   -1.1281    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.2565    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -1.6429   -0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.4576    2.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1167   -0.9601    3.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058    0.7570    2.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -0.5921    1.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -2.4589    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -1.7026   -1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -2.8246   -0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.2800    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1542   -1.4627   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -1.2969   -2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.1752   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -0.1054    2.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -1.8191    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -2.2927    3.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

HEADER    PROTEIN                                 24-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-13         0                                  
HETATM    1  C   UNK     0      -9.607 -16.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.940 -16.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.940 -18.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.607 -19.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.273 -18.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.273 -16.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.939 -16.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.939 -19.287   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.606 -18.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.606 -16.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.606 -13.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.939 -14.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.272 -16.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.272 -14.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.938 -13.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.938 -16.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.605 -16.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.605 -14.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.605 -11.587   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.938 -12.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.271 -13.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.271 -12.357   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.607 -20.827   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.940 -20.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.273 -15.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.606 -15.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.272 -17.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.133 -15.510   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.128 -17.050   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -4.272 -11.587   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.605 -10.047   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.271 -10.817   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.532 -17.046   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.865 -17.816   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.199 -17.046   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.199 -15.506   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.866 -14.736   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.532 -15.506   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.198 -14.736   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.866 -13.196   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.533 -14.736   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.533 -17.816   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.865 -19.356   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.532 -20.126   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.608 -16.977   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -14.941 -16.207   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.275 -16.977   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.275 -18.517   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.942 -19.287   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -13.608 -18.517   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.274 -19.287   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -14.941 -20.827   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -17.609 -19.287   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -17.609 -16.207   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      -2.938 -15.437   0.000  0.00  0.00           H+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   27                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   20   18   55                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   15   21   28                                             
CONECT   19   20   22   31   32                                             
CONECT   20   15   19   30                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   13                                                            
CONECT   28   18   39   29                                                  
CONECT   29   28                                                            
CONECT   30   20                                                            
CONECT   31   19                                                            
CONECT   32   19                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39   28   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34   44                                                       
CONECT   44   43                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51    3   50                                                       
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47                                                            
CONECT   55   15                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END
Download

3D PDB for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

COMPND    HMDB0037909
HETATM    1  C1  UNL     1      -4.912  -3.383   3.336  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.132  -3.043   2.043  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.718  -4.421   1.529  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.158  -2.494   1.121  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.488  -2.021  -0.129  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.648  -0.827   0.247  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.760   0.183   0.548  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.793   0.677   1.700  1.00  0.00           O  
HETATM    9  O2  UNL     1      -5.688   0.548  -0.375  1.00  0.00           O  
HETATM   10  C8  UNL     1      -6.722   1.482  -0.107  1.00  0.00           C  
HETATM   11  O3  UNL     1      -7.971   0.924  -0.159  1.00  0.00           O  
HETATM   12  C9  UNL     1      -8.747   1.245  -1.240  1.00  0.00           C  
HETATM   13  C10 UNL     1      -8.378   0.484  -2.501  1.00  0.00           C  
HETATM   14  O4  UNL     1      -8.506  -0.889  -2.325  1.00  0.00           O  
HETATM   15  C11 UNL     1      -8.905   2.704  -1.517  1.00  0.00           C  
HETATM   16  O5  UNL     1     -10.134   3.205  -1.079  1.00  0.00           O  
HETATM   17  C12 UNL     1      -7.838   3.513  -0.829  1.00  0.00           C  
HETATM   18  O6  UNL     1      -7.729   4.761  -1.451  1.00  0.00           O  
HETATM   19  C13 UNL     1      -6.547   2.740  -0.914  1.00  0.00           C  
HETATM   20  O7  UNL     1      -5.562   3.557  -0.309  1.00  0.00           O  
HETATM   21  C14 UNL     1      -2.914  -0.205  -0.882  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.608  -0.767  -1.296  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.683  -1.177  -0.155  1.00  0.00           C  
HETATM   24  C17 UNL     1      -0.745  -2.709  -0.234  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.343  -0.659   1.050  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.663   0.169   1.806  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.737   0.667   1.588  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.203   0.504   0.201  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.703   0.784   0.077  1.00  0.00           C  
HETATM   30  C23 UNL     1       3.056   1.224  -1.314  1.00  0.00           C  
HETATM   31  C24 UNL     1       3.093   1.989   0.924  1.00  0.00           C  
HETATM   32  C25 UNL     1       4.550   2.278   0.876  1.00  0.00           C  
HETATM   33  C26 UNL     1       5.462   1.065   0.754  1.00  0.00           C  
HETATM   34  O8  UNL     1       6.113   1.056  -0.473  1.00  0.00           O  
HETATM   35  C27 UNL     1       7.441   1.348  -0.447  1.00  0.00           C  
HETATM   36  O9  UNL     1       7.626   2.711  -0.916  1.00  0.00           O  
HETATM   37  C28 UNL     1       8.967   2.882  -1.245  1.00  0.00           C  
HETATM   38  C29 UNL     1       9.906   2.012  -0.450  1.00  0.00           C  
HETATM   39  O10 UNL     1      11.202   2.300  -0.940  1.00  0.00           O  
HETATM   40  C30 UNL     1       9.691   0.524  -0.759  1.00  0.00           C  
HETATM   41  O11 UNL     1      10.540   0.057  -1.732  1.00  0.00           O  
HETATM   42  C31 UNL     1       8.262   0.475  -1.323  1.00  0.00           C  
HETATM   43  O12 UNL     1       7.802  -0.782  -1.533  1.00  0.00           O  
HETATM   44  C32 UNL     1       4.816  -0.193   1.106  1.00  0.00           C  
HETATM   45  C33 UNL     1       5.631  -1.388   0.689  1.00  0.00           C  
HETATM   46  C34 UNL     1       4.884  -0.269   2.669  1.00  0.00           C  
HETATM   47  C35 UNL     1       3.408  -0.379   0.641  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.114  -1.620  -0.123  1.00  0.00           C  
HETATM   49  C37 UNL     1       1.628  -1.961   0.043  1.00  0.00           C  
HETATM   50  C38 UNL     1       0.739  -0.770  -0.368  1.00  0.00           C  
HETATM   51  C39 UNL     1       0.923  -0.785  -1.909  1.00  0.00           C  
HETATM   52  C40 UNL     1      -2.765  -1.001   1.439  1.00  0.00           C  
HETATM   53  C41 UNL     1      -2.963  -2.144   2.330  1.00  0.00           C  
HETATM   54  O13 UNL     1      -1.797  -2.906   2.600  1.00  0.00           O  
HETATM   55  H1  UNL     1      -5.811  -3.936   2.979  1.00  0.00           H  
HETATM   56  H2  UNL     1      -5.211  -2.472   3.859  1.00  0.00           H  
HETATM   57  H3  UNL     1      -4.335  -4.088   3.955  1.00  0.00           H  
HETATM   58  H4  UNL     1      -3.786  -4.508   0.431  1.00  0.00           H  
HETATM   59  H5  UNL     1      -2.618  -4.488   1.757  1.00  0.00           H  
HETATM   60  H6  UNL     1      -4.285  -5.243   1.961  1.00  0.00           H  
HETATM   61  H7  UNL     1      -5.888  -3.298   0.909  1.00  0.00           H  
HETATM   62  H8  UNL     1      -5.704  -1.670   1.624  1.00  0.00           H  
HETATM   63  H9  UNL     1      -3.983  -2.819  -0.660  1.00  0.00           H  
HETATM   64  H10 UNL     1      -5.261  -1.632  -0.852  1.00  0.00           H  
HETATM   65  H11 UNL     1      -6.572   1.802   0.968  1.00  0.00           H  
HETATM   66  H12 UNL     1      -9.787   0.870  -0.986  1.00  0.00           H  
HETATM   67  H13 UNL     1      -7.420   0.775  -2.933  1.00  0.00           H  
HETATM   68  H14 UNL     1      -9.167   0.772  -3.256  1.00  0.00           H  
HETATM   69  H15 UNL     1      -8.067  -1.173  -1.492  1.00  0.00           H  
HETATM   70  H16 UNL     1      -8.767   2.879  -2.623  1.00  0.00           H  
HETATM   71  H17 UNL     1     -10.052   3.254  -0.075  1.00  0.00           H  
HETATM   72  H18 UNL     1      -8.093   3.588   0.247  1.00  0.00           H  
HETATM   73  H19 UNL     1      -8.633   5.154  -1.514  1.00  0.00           H  
HETATM   74  H20 UNL     1      -6.189   2.567  -1.935  1.00  0.00           H  
HETATM   75  H21 UNL     1      -5.961   4.090   0.416  1.00  0.00           H  
HETATM   76  H22 UNL     1      -3.604  -0.266  -1.777  1.00  0.00           H  
HETATM   77  H23 UNL     1      -2.868   0.911  -0.694  1.00  0.00           H  
HETATM   78  H24 UNL     1      -1.814  -1.594  -2.008  1.00  0.00           H  
HETATM   79  H25 UNL     1      -1.149   0.035  -1.943  1.00  0.00           H  
HETATM   80  H26 UNL     1      -0.152  -3.234   0.494  1.00  0.00           H  
HETATM   81  H27 UNL     1      -0.514  -3.012  -1.302  1.00  0.00           H  
HETATM   82  H28 UNL     1      -1.768  -3.101  -0.118  1.00  0.00           H  
HETATM   83  H29 UNL     1      -1.209   0.527   2.714  1.00  0.00           H  
HETATM   84  H30 UNL     1       1.293   0.242   2.408  1.00  0.00           H  
HETATM   85  H31 UNL     1       0.772   1.787   1.803  1.00  0.00           H  
HETATM   86  H32 UNL     1       0.774   1.321  -0.468  1.00  0.00           H  
HETATM   87  H33 UNL     1       3.836   2.049  -1.357  1.00  0.00           H  
HETATM   88  H34 UNL     1       3.449   0.465  -1.980  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.204   1.837  -1.761  1.00  0.00           H  
HETATM   90  H36 UNL     1       2.780   1.928   1.965  1.00  0.00           H  
HETATM   91  H37 UNL     1       2.557   2.851   0.473  1.00  0.00           H  
HETATM   92  H38 UNL     1       4.834   2.813   1.833  1.00  0.00           H  
HETATM   93  H39 UNL     1       4.875   2.995   0.094  1.00  0.00           H  
HETATM   94  H40 UNL     1       6.316   1.265   1.476  1.00  0.00           H  
HETATM   95  H41 UNL     1       7.868   1.404   0.576  1.00  0.00           H  
HETATM   96  H42 UNL     1       9.220   3.936  -0.967  1.00  0.00           H  
HETATM   97  H43 UNL     1       9.190   2.787  -2.310  1.00  0.00           H  
HETATM   98  H44 UNL     1       9.922   2.206   0.621  1.00  0.00           H  
HETATM   99  H45 UNL     1      11.277   1.828  -1.822  1.00  0.00           H  
HETATM  100  H46 UNL     1       9.705  -0.084   0.146  1.00  0.00           H  
HETATM  101  H47 UNL     1      11.110  -0.704  -1.430  1.00  0.00           H  
HETATM  102  H48 UNL     1       8.316   0.949  -2.371  1.00  0.00           H  
HETATM  103  H49 UNL     1       8.208  -1.488  -0.972  1.00  0.00           H  
HETATM  104  H50 UNL     1       6.690  -1.128   0.889  1.00  0.00           H  
HETATM  105  H51 UNL     1       5.428  -2.257   1.365  1.00  0.00           H  
HETATM  106  H52 UNL     1       5.529  -1.643  -0.364  1.00  0.00           H  
HETATM  107  H53 UNL     1       5.905  -0.458   3.000  1.00  0.00           H  
HETATM  108  H54 UNL     1       4.117  -0.960   3.035  1.00  0.00           H  
HETATM  109  H55 UNL     1       4.606   0.757   2.995  1.00  0.00           H  
HETATM  110  H56 UNL     1       2.846  -0.592   1.621  1.00  0.00           H  
HETATM  111  H57 UNL     1       3.629  -2.459   0.439  1.00  0.00           H  
HETATM  112  H58 UNL     1       3.439  -1.703  -1.137  1.00  0.00           H  
HETATM  113  H59 UNL     1       1.480  -2.825  -0.622  1.00  0.00           H  
HETATM  114  H60 UNL     1       1.452  -2.280   1.071  1.00  0.00           H  
HETATM  115  H61 UNL     1       0.154  -1.463  -2.385  1.00  0.00           H  
HETATM  116  H62 UNL     1       1.848  -1.297  -2.217  1.00  0.00           H  
HETATM  117  H63 UNL     1       0.746   0.175  -2.371  1.00  0.00           H  
HETATM  118  H64 UNL     1      -3.089  -0.105   2.086  1.00  0.00           H  
HETATM  119  H65 UNL     1      -3.173  -1.819   3.411  1.00  0.00           H  
HETATM  120  H66 UNL     1      -1.128  -2.293   3.027  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    4   53
CONECT    3   58   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   21   52
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   65
CONECT   11   12
CONECT   12   13   15   66
CONECT   13   14   67   68
CONECT   14   69
CONECT   15   16   17   70
CONECT   16   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   74
CONECT   20   75
CONECT   21   22   76   77
CONECT   22   23   78   79
CONECT   23   24   25   50
CONECT   24   80   81   82
CONECT   25   26   26   52
CONECT   26   27   83
CONECT   27   28   84   85
CONECT   28   29   50   86
CONECT   29   30   31   47
CONECT   30   87   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   44   94
CONECT   34   35
CONECT   35   36   42   95
CONECT   36   37
CONECT   37   38   96   97
CONECT   38   39   40   98
CONECT   39   99
CONECT   40   41   42  100
CONECT   41  101
CONECT   42   43  102
CONECT   43  103
CONECT   44   45   46   47
CONECT   45  104  105  106
CONECT   46  107  108  109
CONECT   47   48  110
CONECT   48   49  111  112
CONECT   49   50  113  114
CONECT   50   51
CONECT   51  115  116  117
CONECT   52   53  118
CONECT   53   54  119
CONECT   54  120
END
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SMILES for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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INCHI for HMDB0037909 (28-Glucosylsiaresinolate 3-arabinoside)

InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
28-Glucosylsiaresinolic acid 3-arabinosideGenerator
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4ar,6as,6BR,10S,12ar,14BS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acidGenerator
Chemical FormulaC41H66O13
Average Molecular Weight766.9549
Monoisotopic Molecular Weight766.450342198
IUPAC Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Traditional Name(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1S,4aR,6aS,6bR,10S,12aR,14bS)-1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
CAS Registry Number356785-71-2
SMILES
[H][C@@]12[C@H](O)C(C)(C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C41H66O13/c1-36(2)14-16-41(35(50)54-34-31(48)29(46)28(45)22(18-42)52-34)17-15-39(6)20(26(41)32(36)49)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)53-33-30(47)27(44)21(43)19-51-33/h8,21-34,42-49H,9-19H2,1-7H3/t21-,22+,23?,24?,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,38-,39+,40+,41-/m0/s1
InChI KeySLQHZBXUSQZYTB-ZABDJLAHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017065
KNApSAcK IDNot Available
Chemspider ID35014487
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752252
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. 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. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.