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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:15:48 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034419

Secondary Accession Numbers

HMDB34419

Metabolite Identification

Common Name

Stigmasteryl glucoside

Description

Stigmasteryl glucoside belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Thus, stigmasteryl glucoside is considered to be a sterol. Based on a literature review a significant number of articles have been published on Stigmasteryl glucoside.

Structure

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


  Mrv1652309272007272D          

 46 50  0  0  0  0            999 V2000
   10.3258  -17.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258  -18.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0378  -18.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378  -17.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499  -17.6471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7464  -18.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4552  -18.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721  -18.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4622  -17.2354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1717  -17.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1886  -16.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675  -16.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980  -16.4297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8891  -17.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6678  -17.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1580  -16.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822  -16.1844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7426  -16.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118  -18.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1635  -16.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8927  -15.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4551  -18.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8843  -18.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6912  -15.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.5670  -13.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637  -15.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9041  -16.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999  -19.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9 22  1  6  0  0  0
  5  6  1  0  0  0  0
 14 23  1  6  0  0  0
 17 24  1  0  0  0  0
  9 12  1  0  0  0  0
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 32 33  1  0  0  0  0
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 17 34  1  6  0  0  0
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  7  8  1  0  0  0  0
  5 18  1  1  0  0  0
 35 40  1  0  0  0  0
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 39 40  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 20  1  1  0  0  0
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  3  6  1  0  0  0  0
 37 44  1  1  0  0  0
 13 21  1  1  0  0  0
 44 45  1  0  0  0  0
 35 46  1  6  0  0  0
M  END

HMDB0034419
     RDKit          3D
Stigmasteryl glucoside
 99103  0  0  0  0  0  0  0  0999 V2000
   -8.0417   -0.5982   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309272007272D          

 46 50  0  0  0  0            999 V2000
   10.3258  -17.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258  -18.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0378  -18.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0378  -17.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7499  -17.6471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7464  -18.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4552  -18.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721  -18.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4622  -17.2354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1717  -17.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1886  -16.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675  -16.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8980  -16.4297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8891  -17.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6678  -17.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1580  -16.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6822  -16.1844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7426  -16.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6118  -18.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1635  -16.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8927  -15.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4551  -18.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8843  -18.0763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6912  -15.3593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4101  -14.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810  -14.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201  -15.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8390  -14.9701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5490  -15.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5401  -16.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2679  -14.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8479  -14.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670  -13.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4637  -15.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967  -18.4742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8977  -17.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1867  -17.2391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4703  -17.6492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4695  -18.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1852  -18.8912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1866  -19.7162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7568  -17.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543  -18.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886  -16.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041  -16.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999  -19.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  9 22  1  6  0  0  0
  5  6  1  0  0  0  0
 14 23  1  6  0  0  0
 17 24  1  0  0  0  0
  9 12  1  0  0  0  0
 24 25  1  0  0  0  0
 10 14  1  0  0  0  0
 24 26  1  6  0  0  0
 13 11  1  0  0  0  0
 25 27  2  0  0  0  0
 11 12  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  1  2  1  0  0  0  0
 29 30  1  0  0  0  0
  1  4  1  0  0  0  0
 29 31  1  0  0  0  0
  2  3  1  0  0  0  0
 28 32  1  1  0  0  0
  5  9  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  2  0  0  0  0
 17 34  1  6  0  0  0
 14 15  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  7  8  1  0  0  0  0
  5 18  1  1  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  8 10  1  0  0  0  0
  2 19  1  1  0  0  0
 40 41  1  6  0  0  0
  9 10  1  0  0  0  0
 38 42  1  6  0  0  0
 10 20  1  1  0  0  0
 39 43  1  1  0  0  0
  3  6  1  0  0  0  0
 37 44  1  1  0  0  0
 13 21  1  1  0  0  0
 44 45  1  0  0  0  0
 35 46  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0034419

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

> <INCHI_KEY>
VWDLOXMZIGUBKM-AUGXRQBFSA-N

> <FORMULA>
C35H58O6

> <MOLECULAR_WEIGHT>
574.843

> <EXACT_MASS>
574.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.78920669896878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
5.30

> <JCHEM_LOGP>
5.711719489666666

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200090025428626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210561282115878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542853919

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
163.29600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034419
     RDKit          3D
Stigmasteryl glucoside
 99103  0  0  0  0  0  0  0  0999 V2000
   -8.0417   -0.5982   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2092    0.3604   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377    0.7748   -0.9894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1212   -0.4394   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -0.6778    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -1.9551    0.8815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2756   -3.0083   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -1.8754    1.3220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0262   -3.2933    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -3.3926    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -2.0834    0.6790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1780   -1.6795   -0.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8556   -2.7960    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -2.2417   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209   -0.9640   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -0.6957   -0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    0.5324   -0.0819 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5848    0.9877   -0.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536    1.0330   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2939    2.2869    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3261    2.2637    0.9959 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7528    3.6670    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    4.3672    2.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5095    1.5902    0.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2653    1.0102    1.4211 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1506    0.5875   -0.6717 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4290    1.0268   -1.9638 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7589    0.0696   -0.5680 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7276   -1.1278    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    1.6370    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2333    1.1660    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0918   -0.1270 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1915    0.7255   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635   -0.4269    0.5889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6907    0.6008    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9579    0.0728    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   -1.1217    0.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7482   -0.6473   -0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0072    1.8161    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7398    2.9966   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8842    1.3480    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053   -0.6561   -3.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2180   -0.2604   -3.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7715   -1.5789   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7959   -0.1791   -0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8119    1.2215   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3279    1.2661   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9901   -1.2081   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    0.0543    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048   -2.3504    1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964   -2.8944   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725   -4.0350    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8372   -2.8913   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -1.4475    2.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034   -3.3689    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -4.0685    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -4.1962    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851   -3.4838   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0371   -2.1250    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -1.4678   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5576   -3.5493   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -3.2449    1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.0324   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -0.5971   -1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -1.5477   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.3094    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645    0.6722    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    1.7353    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5687    3.5471    2.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1389    4.2527    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1375    3.7934    2.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911    2.3369   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1062    0.6293    1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8396   -0.2938   -0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9728    1.8661   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415   -0.2032   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8588   -1.9079   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    2.0455   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    2.4407    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    2.0167    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591    0.6508    1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    0.2009   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    1.7765   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.7608   -2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.7700    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699    1.3142    1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9015    1.2524   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.2092    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344    0.8601    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -1.4159   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671   -0.2214   -1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    0.2493   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0409    2.2356    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119    3.9711   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8105    3.0131   -0.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6363    2.9771   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3814    1.5843    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0861    0.2524    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8264    1.9303    1.2360 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  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
 17 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
  3 39  1  0
 39 40  1  0
 39 41  1  0
 37  8  1  0
 37 11  1  0
 34 12  1  0
 32 15  1  0
 28 19  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  4 48  1  0
  5 49  1  0
  6 50  1  1
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  1
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  1
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 17 66  1  1
 19 67  1  1
 21 68  1  1
 22 69  1  0
 22 70  1  0
 23 71  1  0
 24 72  1  6
 25 73  1  0
 26 74  1  1
 27 75  1  0
 28 76  1  6
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 34 85  1  1
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      19.275 -32.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.275 -34.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.604 -35.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.604 -32.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.933 -32.941   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.927 -34.481   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.250 -35.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.588 -34.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.263 -32.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.587 -32.957   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.619 -29.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.273 -30.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.943 -30.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.926 -32.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.380 -32.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.295 -31.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.407 -30.211   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.919 -31.401   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.942 -35.253   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      24.572 -31.417   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      25.933 -29.122   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      23.250 -33.711   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      25.917 -33.742   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      27.424 -28.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.766 -27.915   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.098 -27.886   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.091 -28.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      31.433 -27.944   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.758 -28.729   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.741 -30.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.100 -27.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.449 -26.404   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.792 -25.649   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      28.866 -29.729   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      16.607 -34.485   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.609 -32.948   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.282 -32.180   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.945 -32.945   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.943 -34.487   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.279 -35.264   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      15.282 -36.804   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.613 -32.172   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.608 -35.254   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.285 -30.639   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.621 -29.873   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0      16.613 -36.025   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    6                                                       
CONECT    4    5    1                                                       
CONECT    5    4    6    9   18                                             
CONECT    6    5    7    3                                                  
CONECT    7    6    8                                                       
CONECT    8    7   10                                                       
CONECT    9   22   12    5   10                                             
CONECT   10   14    8    9   20                                             
CONECT   11   13   12                                                       
CONECT   12    9   11                                                       
CONECT   13   11   14   17   21                                             
CONECT   14   23   10   13   15                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   24   34   16   13                                             
CONECT   18    5                                                            
CONECT   19   35    2                                                       
CONECT   20   10                                                            
CONECT   21   13                                                            
CONECT   22    9                                                            
CONECT   23   14                                                            
CONECT   24   17   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32                                                            
CONECT   34   17                                                            
CONECT   35   19   36   40   46                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   43                                                  
CONECT   40   35   39   41                                                  
CONECT   41   40                                                            
CONECT   42   38                                                            
CONECT   43   39                                                            
CONECT   44   37   45                                                       
CONECT   45   44                                                            
CONECT   46   35                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

COMPND    HMDB0034419
HETATM    1  C1  UNL     1      -8.042  -0.598  -2.658  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.209   0.360  -1.478  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.838   0.775  -0.989  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.121  -0.439  -0.573  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.626  -0.678   0.614  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.928  -1.955   0.882  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.276  -3.008  -0.146  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.537  -1.875   1.322  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.026  -3.293   1.549  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.001  -3.393   0.405  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.337  -2.083   0.679  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.178  -1.680  -0.093  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.856  -2.796   0.007  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.189  -2.242  -0.328  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.521  -0.964  -0.394  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.951  -0.696  -0.760  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.492   0.532  -0.082  1.00  0.00           C  
HETATM   18  O1  UNL     1       5.585   0.988  -0.789  1.00  0.00           O  
HETATM   19  C18 UNL     1       6.754   1.033  -0.034  1.00  0.00           C  
HETATM   20  O2  UNL     1       7.294   2.287   0.091  1.00  0.00           O  
HETATM   21  C19 UNL     1       8.326   2.264   0.996  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.753   3.667   1.431  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.733   4.367   2.028  1.00  0.00           O  
HETATM   24  C21 UNL     1       9.510   1.590   0.386  1.00  0.00           C  
HETATM   25  O4  UNL     1      10.265   1.010   1.421  1.00  0.00           O  
HETATM   26  C22 UNL     1       9.151   0.588  -0.672  1.00  0.00           C  
HETATM   27  O5  UNL     1       9.429   1.027  -1.964  1.00  0.00           O  
HETATM   28  C23 UNL     1       7.759   0.070  -0.568  1.00  0.00           C  
HETATM   29  O6  UNL     1       7.728  -1.128   0.146  1.00  0.00           O  
HETATM   30  C24 UNL     1       3.466   1.637   0.011  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.233   1.166   0.715  1.00  0.00           C  
HETATM   32  C26 UNL     1       1.547   0.092  -0.127  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.192   0.726  -1.473  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.364  -0.427   0.589  1.00  0.00           C  
HETATM   35  C29 UNL     1      -0.691   0.601   0.818  1.00  0.00           C  
HETATM   36  C30 UNL     1      -1.958   0.073   1.418  1.00  0.00           C  
HETATM   37  C31 UNL     1      -2.504  -1.122   0.612  1.00  0.00           C  
HETATM   38  C32 UNL     1      -2.748  -0.647  -0.764  1.00  0.00           C  
HETATM   39  C33 UNL     1      -7.007   1.816   0.068  1.00  0.00           C  
HETATM   40  C34 UNL     1      -7.740   2.997  -0.587  1.00  0.00           C  
HETATM   41  C35 UNL     1      -7.884   1.348   1.210  1.00  0.00           C  
HETATM   42  H1  UNL     1      -9.005  -0.656  -3.185  1.00  0.00           H  
HETATM   43  H2  UNL     1      -7.218  -0.260  -3.324  1.00  0.00           H  
HETATM   44  H3  UNL     1      -7.772  -1.579  -2.248  1.00  0.00           H  
HETATM   45  H4  UNL     1      -8.796  -0.179  -0.717  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.812   1.221  -1.818  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.328   1.266  -1.857  1.00  0.00           H  
HETATM   48  H7  UNL     1      -5.990  -1.208  -1.325  1.00  0.00           H  
HETATM   49  H8  UNL     1      -5.721   0.054   1.401  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.505  -2.350   1.791  1.00  0.00           H  
HETATM   51  H10 UNL     1      -6.396  -2.894  -0.292  1.00  0.00           H  
HETATM   52  H11 UNL     1      -5.173  -4.035   0.194  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.837  -2.891  -1.123  1.00  0.00           H  
HETATM   54  H13 UNL     1      -3.559  -1.447   2.379  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.403  -3.369   2.480  1.00  0.00           H  
HETATM   56  H15 UNL     1      -3.753  -4.068   1.579  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.285  -4.196   0.657  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.485  -3.484  -0.564  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.037  -2.125   1.770  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.270  -1.468  -1.153  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.558  -3.549  -0.776  1.00  0.00           H  
HETATM   62  H21 UNL     1       0.809  -3.245   1.012  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.951  -3.032  -0.537  1.00  0.00           H  
HETATM   64  H23 UNL     1       3.972  -0.597  -1.863  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.610  -1.548  -0.496  1.00  0.00           H  
HETATM   66  H25 UNL     1       4.828   0.309   0.954  1.00  0.00           H  
HETATM   67  H26 UNL     1       6.464   0.672   0.991  1.00  0.00           H  
HETATM   68  H27 UNL     1       8.062   1.735   1.946  1.00  0.00           H  
HETATM   69  H28 UNL     1       9.569   3.547   2.179  1.00  0.00           H  
HETATM   70  H29 UNL     1       9.139   4.253   0.592  1.00  0.00           H  
HETATM   71  H30 UNL     1       7.138   3.793   2.582  1.00  0.00           H  
HETATM   72  H31 UNL     1      10.191   2.337  -0.089  1.00  0.00           H  
HETATM   73  H32 UNL     1      11.106   0.629   1.073  1.00  0.00           H  
HETATM   74  H33 UNL     1       9.840  -0.294  -0.511  1.00  0.00           H  
HETATM   75  H34 UNL     1       8.973   1.866  -2.169  1.00  0.00           H  
HETATM   76  H35 UNL     1       7.441  -0.203  -1.618  1.00  0.00           H  
HETATM   77  H36 UNL     1       7.859  -1.908  -0.417  1.00  0.00           H  
HETATM   78  H37 UNL     1       3.292   2.045  -0.983  1.00  0.00           H  
HETATM   79  H38 UNL     1       3.918   2.441   0.626  1.00  0.00           H  
HETATM   80  H39 UNL     1       1.575   2.017   0.929  1.00  0.00           H  
HETATM   81  H40 UNL     1       2.559   0.651   1.653  1.00  0.00           H  
HETATM   82  H41 UNL     1       0.423   0.201  -2.027  1.00  0.00           H  
HETATM   83  H42 UNL     1       0.861   1.777  -1.342  1.00  0.00           H  
HETATM   84  H43 UNL     1       2.109   0.761  -2.129  1.00  0.00           H  
HETATM   85  H44 UNL     1       0.705  -0.770   1.597  1.00  0.00           H  
HETATM   86  H45 UNL     1      -0.270   1.314   1.591  1.00  0.00           H  
HETATM   87  H46 UNL     1      -0.901   1.252  -0.055  1.00  0.00           H  
HETATM   88  H47 UNL     1      -1.866  -0.209   2.482  1.00  0.00           H  
HETATM   89  H48 UNL     1      -2.734   0.860   1.345  1.00  0.00           H  
HETATM   90  H49 UNL     1      -3.011  -1.416  -1.514  1.00  0.00           H  
HETATM   91  H50 UNL     1      -1.767  -0.221  -1.148  1.00  0.00           H  
HETATM   92  H51 UNL     1      -3.407   0.249  -0.826  1.00  0.00           H  
HETATM   93  H52 UNL     1      -6.041   2.236   0.427  1.00  0.00           H  
HETATM   94  H53 UNL     1      -7.312   3.971  -0.242  1.00  0.00           H  
HETATM   95  H54 UNL     1      -8.810   3.013  -0.296  1.00  0.00           H  
HETATM   96  H55 UNL     1      -7.636   2.977  -1.673  1.00  0.00           H  
HETATM   97  H56 UNL     1      -7.381   1.584   2.182  1.00  0.00           H  
HETATM   98  H57 UNL     1      -8.086   0.252   1.144  1.00  0.00           H  
HETATM   99  H58 UNL     1      -8.826   1.930   1.236  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   39   47
CONECT    4    5    5   48
CONECT    5    6   49
CONECT    6    7    8   50
CONECT    7   51   52   53
CONECT    8    9   37   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   37   59
CONECT   12   13   34   60
CONECT   13   14   61   62
CONECT   14   15   15   63
CONECT   15   16   32
CONECT   16   17   64   65
CONECT   17   18   30   66
CONECT   18   19
CONECT   19   20   28   67
CONECT   20   21
CONECT   21   22   24   68
CONECT   22   23   69   70
CONECT   23   71
CONECT   24   25   26   72
CONECT   25   73
CONECT   26   27   28   74
CONECT   27   75
CONECT   28   29   76
CONECT   29   77
CONECT   30   31   78   79
CONECT   31   32   80   81
CONECT   32   33   34
CONECT   33   82   83   84
CONECT   34   35   85
CONECT   35   36   86   87
CONECT   36   37   88   89
CONECT   37   38
CONECT   38   90   91   92
CONECT   39   40   41   93
CONECT   40   94   95   96
CONECT   41   97   98   99
END

HMDB0034419
     RDKit          3D
Stigmasteryl glucoside
 99103  0  0  0  0  0  0  0  0999 V2000
   -8.0417   -0.5982   -2.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2092    0.3604   -1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377    0.7748   -0.9894 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.7528    3.6670    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Stigmasteryl 3-beta-D-glucoside	ChEBI
Stigmasteryl 3-b-D-glucoside	Generator
Stigmasteryl 3-β-D-glucoside	Generator
Stigmasterol 3-O-b-D-glucoside	HMDB
Stigmasterol 3-O-β-D-glucoside	HMDB
Stigmasterol-beta-D-glucoside	HMDB
Stigmasterol glucoside	HMDB
Stigmasterol 3-beta-D-glucoside	HMDB
Stigmasterol 3-b-D-glucoside	HMDB
Stigmasterol 3-β-D-glucoside	HMDB
(3beta,22E)-Stigmasta-5,22-dien-3-yl beta-D-glucopyranoside	HMDB
(3Β,22E)-stigmasta-5,22-dien-3-yl β-D-glucopyranoside	HMDB
3-O-beta-D-Glucopyranosyl-beta-stigmasterol	HMDB
3-O-Β-D-glucopyranosyl-β-stigmasterol	HMDB
3-O-beta-D-Glucopyranosylstigmasterol	HMDB
3-O-Β-D-glucopyranosylstigmasterol	HMDB
Stigma-5,22-dien-3-beta-D-glucopyranoside	HMDB
Stigma-5,22-dien-3-β-D-glucopyranoside	HMDB
Stigmasta-5,22-diene-3-O-beta-D-glucopyranoside	HMDB
Stigmasta-5,22-diene-3-O-β-D-glucopyranoside	HMDB
Stigmasterol 3-O-glucoside	HMDB
Stigmasterol 3-O-beta-D-glucoside	HMDB
Stigmasterol 3-beta-D-glucopyranoside	HMDB
Stigmasterol 3-β-D-glucopyranoside	HMDB
Stigmasterol O-glucoside	HMDB
Stigmasterol beta-D-glucopyranoside	HMDB
Stigmasterol β-D-glucopyranoside	HMDB
Stigmasterol beta-D-glucoside	HMDB
Stigmasterol β-D-glucoside	HMDB
Stigmasterol beta-glucopyranoside	HMDB
Stigmasterol β-glucopyranoside	HMDB
Stigmasteryl D-glucoside	HMDB
Stigmasteryl beta-D-glucopyranoside	HMDB
Stigmasteryl β-D-glucopyranoside	HMDB
Stigmasteryl beta-glucoside	HMDB
Stigmasteryl β-glucoside	HMDB
delta5-Stigmasterol 3-O-beta-D-glucopyranoside	HMDB
Δ5-stigmasterol 3-O-β-D-glucopyranoside	HMDB
beta-Stigmasteryl 3-O-beta-D-glucopyranoside	HMDB
Β-stigmasteryl 3-O-β-D-glucopyranoside	HMDB

Chemical Formula

C₃₅H₅₈O₆

Average Molecular Weight

574.843

Monoisotopic Molecular Weight

574.423339588

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

19716-26-8

SMILES

[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@@H](CC)C(C)C

InChI Identifier

InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

InChI Key

VWDLOXMZIGUBKM-AUGXRQBFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Triterpenoid
Stigmastane-skeleton
Steroidal glycoside
Delta-5-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Oxacycle
Acetal
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:68383 )
monosaccharide derivative (CHEBI:68383 )
steroid saponin (CHEBI:68383 )
phytosterols (CHEBI:68383 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034419)
Membrane (HMDB: HMDB0034419)

Source

Exogenous

Exogenous (HMDB: HMDB0034419)

Food

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Pulse

Pulses (FooDB: FOOD00867)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Endogenous (HMDB: HMDB0034419)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	299 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0038 g/L	ALOGPS
logP	5.3	ALOGPS
logP	5.71	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.3 m³·mol⁻¹	ChemAxon
Polarizability	69.79 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	258.797	30932474
DeepCCS	[M+Na]+	232.657	30932474
AllCCS	[M+H]+	240.7	32859911
AllCCS	[M+H-H2O]+	239.7	32859911
AllCCS	[M+NH4]+	241.6	32859911
AllCCS	[M+Na]+	241.9	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	221.0	32859911
AllCCS	[M+HCOO]-	225.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.13 minutes	32390414
Predicted by Siyang on May 30, 2022	20.5647 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.32 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	64.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3972.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	287.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	262.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	567.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	962.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	918.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1717.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	757.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2064.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	593.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	589.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	143.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	347.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stigmasteryl glucoside	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@@H](CC)C(C)C	3050.5	Standard polar	33892256
Stigmasteryl glucoside	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@@H](CC)C(C)C	4370.7	Standard non polar	33892256
Stigmasteryl glucoside	[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)\C=C\[C@@H](CC)C(C)C	4542.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stigmasteryl glucoside,1TMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4421.6	Semi standard non polar	33892256
Stigmasteryl glucoside,1TMS,isomer #2	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4412.7	Semi standard non polar	33892256
Stigmasteryl glucoside,1TMS,isomer #3	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4416.4	Semi standard non polar	33892256
Stigmasteryl glucoside,1TMS,isomer #4	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4397.5	Semi standard non polar	33892256
Stigmasteryl glucoside,2TMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4379.8	Semi standard non polar	33892256
Stigmasteryl glucoside,2TMS,isomer #2	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4401.2	Semi standard non polar	33892256
Stigmasteryl glucoside,2TMS,isomer #3	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4383.9	Semi standard non polar	33892256
Stigmasteryl glucoside,2TMS,isomer #4	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4399.0	Semi standard non polar	33892256
Stigmasteryl glucoside,2TMS,isomer #5	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4378.5	Semi standard non polar	33892256
Stigmasteryl glucoside,2TMS,isomer #6	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4403.1	Semi standard non polar	33892256
Stigmasteryl glucoside,3TMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4392.4	Semi standard non polar	33892256
Stigmasteryl glucoside,3TMS,isomer #2	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4370.7	Semi standard non polar	33892256
Stigmasteryl glucoside,3TMS,isomer #3	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4395.7	Semi standard non polar	33892256
Stigmasteryl glucoside,3TMS,isomer #4	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4370.2	Semi standard non polar	33892256
Stigmasteryl glucoside,4TMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]5O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4362.5	Semi standard non polar	33892256
Stigmasteryl glucoside,1TBDMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4640.8	Semi standard non polar	33892256
Stigmasteryl glucoside,1TBDMS,isomer #2	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4627.2	Semi standard non polar	33892256
Stigmasteryl glucoside,1TBDMS,isomer #3	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4629.8	Semi standard non polar	33892256
Stigmasteryl glucoside,1TBDMS,isomer #4	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4612.3	Semi standard non polar	33892256
Stigmasteryl glucoside,2TBDMS,isomer #1	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4812.7	Semi standard non polar	33892256
Stigmasteryl glucoside,2TBDMS,isomer #2	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4832.5	Semi standard non polar	33892256
Stigmasteryl glucoside,2TBDMS,isomer #3	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4815.7	Semi standard non polar	33892256
Stigmasteryl glucoside,2TBDMS,isomer #4	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4793.0	Semi standard non polar	33892256
Stigmasteryl glucoside,2TBDMS,isomer #5	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4793.9	Semi standard non polar	33892256
Stigmasteryl glucoside,2TBDMS,isomer #6	CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]5O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	4798.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS ("Stigmasteryl glucoside,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Stigmasteryl glucoside GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 10V, Positive-QTOF	splash10-03fs-3207890000-ae482e458a23320398df	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 20V, Positive-QTOF	splash10-01ot-6319500000-db577928e1deff04e56c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 40V, Positive-QTOF	splash10-0002-6439200000-8bcc0b21d8a51da6c44a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 10V, Negative-QTOF	splash10-0229-0102590000-1093d1b0832e714a970b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 20V, Negative-QTOF	splash10-03di-1202920000-d60a727f10d1aef08637	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 40V, Negative-QTOF	splash10-03dj-6109800000-ef0b2f5f05c22d6482fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 10V, Positive-QTOF	splash10-004i-1201390000-efbb3414485799691c8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 20V, Positive-QTOF	splash10-003r-9458430000-9f38f207dbe0c797e9d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 40V, Positive-QTOF	splash10-053r-9411310000-0f6d7d02f373baf32899	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 10V, Negative-QTOF	splash10-00di-0000090000-ca4e1f5b8a7c489805af	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 20V, Negative-QTOF	splash10-00di-3100490000-cb637affabd127583de7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Stigmasteryl glucoside 40V, Negative-QTOF	splash10-05fr-9101550000-7c09a13f2f0333a7df1c	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012816

KNApSAcK ID

C00029509

Chemspider ID

5034827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6602508

PDB ID

Not Available

ChEBI ID

68383

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [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. 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. 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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Stigmasteryl glucoside (HMDB0034419)

MOL for HMDB0034419 (Stigmasteryl glucoside)

3D MOL for HMDB0034419 (Stigmasteryl glucoside)

3D SDF for HMDB0034419 (Stigmasteryl glucoside)

3D-SDF for HMDB0034419 (Stigmasteryl glucoside)

PDB for HMDB0034419 (Stigmasteryl glucoside)

3D PDB for HMDB0034419 (Stigmasteryl glucoside)

SMILES for HMDB0034419 (Stigmasteryl glucoside)

INCHI for HMDB0034419 (Stigmasteryl glucoside)

Structure for HMDB0034419 (Stigmasteryl glucoside)

3D Structure for HMDB0034419 (Stigmasteryl glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra