Hmdb loader

Showing metabocard for Sitoindoside I (HMDB0030836)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:19 UTC
Update Date2022-03-07 02:52:43 UTC
HMDB IDHMDB0030836
Secondary Accession Numbers
  • HMDB30836
Metabolite Identification
Common NameSitoindoside I
DescriptionSitoindoside I 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. Sitoindoside I is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563862045
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030836 (Sitoindoside I)


  Mrv0541 05061305322D          

 58 62  0  0  0  0            999 V2000
  -17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
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 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 35  3  1  0  0  0  0
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 36  5  1  0  0  0  0
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 37  9  1  0  0  0  0
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 38 25  2  0  0  0  0
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 57 49  1  0  0  0  0
 58 44  1  0  0  0  0
 58 49  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030836 (Sitoindoside I)

HMDB0030836
     RDKit          3D
Sitoindoside I
148152  0  0  0  0  0  0  0  0999 V2000
   15.6348    0.2183   -3.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2786    0.2911   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4426    1.5294   -2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0668    1.6749   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2638    0.4978   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982    0.3614   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515   -0.7931   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7769   -0.6164    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9310   -1.7305    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -1.8324    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776   -2.9649    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4683   -2.7249    2.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7334   -1.4141    2.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -1.2315    4.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872    0.0552    4.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.0977    3.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -0.0316    4.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2638    2.6357 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    0.3175    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.5703    2.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    1.7094    2.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    2.0341    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227    0.9066   -0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490    0.7130   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.5802   -2.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    0.5358   -2.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5713   -0.7206   -2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -1.7898   -3.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508   -1.1713   -0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7565   -1.8408   -1.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -0.5505   -2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326    0.6060   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643    0.6666   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371   -0.5964   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442   -1.0911    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739   -0.3374   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9930   -1.2705   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2636   -1.6446    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3538   -0.8389   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7872    0.4813   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1033    1.0028   -0.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4042    2.3655   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3261    3.3602   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3155    0.1728   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3791   -1.1744   -1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5306    0.0043    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8170   -0.2827   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7497    3.0758    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3237    4.7085    0.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933    2.7940    2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    3.3720    3.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5204   -0.8107   -4.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9932    0.9224   -4.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6940    0.5984   -4.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6325   -0.5991   -2.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1870    0.2509   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1051    2.4007   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    1.5586   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9672    1.8791   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4235    2.5937   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8748   -0.4150   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0341    0.7631    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4468    1.3037   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    0.2363   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050   -0.7837   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6383   -1.7668   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1939    0.3295    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7062   -0.5490    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4699   -2.6920    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   -1.5759    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097   -0.8728    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.1212   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -3.8793    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8669   -3.0139    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3664   -2.8109    3.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720   -3.5376    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880   -0.5420    2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7663   -1.4533    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724   -1.2333    4.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8883   -2.0895    4.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7466    0.1824    5.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3618   -0.5562    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    0.2939    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1779    1.4696    3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    2.5006    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0852   -0.3752   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    1.3812   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    1.4727   -2.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016    0.5227   -3.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663   -2.6968   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867   -2.1307   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -1.4334   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5441    3.2802    3.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0030836 (Sitoindoside I)


  Mrv0541 05061305322D          

 58 62  0  0  0  0            999 V2000
  -17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  8  1  0  0  0  0
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 20 19  1  0  0  0  0
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 35  3  1  0  0  0  0
 35  4  1  0  0  0  0
 36  5  1  0  0  0  0
 36 23  1  0  0  0  0
 37  9  1  0  0  0  0
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 37 35  1  0  0  0  0
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 44 34  1  0  0  0  0
 45 22  1  0  0  0  0
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 49 48  1  0  0  0  0
 50  6  1  0  0  0  0
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 50 38  1  0  0  0  0
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 51  7  1  0  0  0  0
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 58 44  1  0  0  0  0
 58 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030836

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3

> <INCHI_KEY>
JCLYMCVRBRHEHI-UHFFFAOYSA-N

> <FORMULA>
C51H90O7

> <MOLECULAR_WEIGHT>
815.2561

> <EXACT_MASS>
814.668655234

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
102.60403708179618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

> <ALOGPS_LOGP>
9.46

> <JCHEM_LOGP>
12.994695048666669

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
235.77080000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030836 (Sitoindoside I)

HMDB0030836
     RDKit          3D
Sitoindoside I
148152  0  0  0  0  0  0  0  0999 V2000
   15.6348    0.2183   -3.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2786    0.2911   -2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4426    1.5294   -2.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0668    1.6749   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2638    0.4978   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9982    0.3614   -1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1515   -0.7931   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7769   -0.6164    0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0030836 (Sitoindoside I)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -33.342   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.651  -1.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.633  -3.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -32.008   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -26.674   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -25.340   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.669   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -12.003   3.850   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   35                                                            
CONECT    4   35                                                            
CONECT    5   36                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8    1   10                                                       
CONECT    9    2   37                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   45                                                       
CONECT   23   24   36                                                       
CONECT   24   23   37                                                       
CONECT   25   26   38                                                       
CONECT   26   25   40                                                       
CONECT   27   28   41                                                       
CONECT   28   27   42                                                       
CONECT   29   31   39                                                       
CONECT   30   32   43                                                       
CONECT   31   29   50                                                       
CONECT   32   30   51                                                       
CONECT   33   38   39                                                       
CONECT   34   44   56                                                       
CONECT   35    3    4   37                                                  
CONECT   36    5   23   41                                                  
CONECT   37    9   24   35                                                  
CONECT   38   25   33   50                                                  
CONECT   39   29   33   57                                                  
CONECT   40   26   42   43                                                  
CONECT   41   27   36   51                                                  
CONECT   42   28   40   51                                                  
CONECT   43   30   40   50                                                  
CONECT   44   34   46   58                                                  
CONECT   45   22   52   56                                                  
CONECT   46   44   47   53                                                  
CONECT   47   46   48   54                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   57   58                                                  
CONECT   50    6   31   38   43                                             
CONECT   51    7   32   41   42                                             
CONECT   52   45                                                            
CONECT   53   46                                                            
CONECT   54   47                                                            
CONECT   55   48                                                            
CONECT   56   34   45                                                       
CONECT   57   39   49                                                       
CONECT   58   44   49                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END
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3D PDB for HMDB0030836 (Sitoindoside I)

COMPND    HMDB0030836
HETATM    1  C1  UNL     1      15.635   0.218  -3.942  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.279   0.291  -2.486  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.443   1.529  -2.234  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.067   1.675  -0.792  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.264   0.498  -0.260  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.998   0.361  -1.036  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.152  -0.793  -0.565  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.777  -0.616   0.881  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.931  -1.730   1.395  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.649  -1.832   0.640  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.778  -2.965   1.181  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.468  -2.725   2.649  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.733  -1.414   2.842  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.502  -1.232   4.341  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.787   0.055   4.606  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.458   0.098   3.987  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.472  -0.032   4.793  1.00  0.00           O  
HETATM   18  O2  UNL     1       4.237   0.264   2.636  1.00  0.00           O  
HETATM   19  C17 UNL     1       2.941   0.317   2.073  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.230   1.570   2.587  1.00  0.00           C  
HETATM   21  O3  UNL     1       0.953   1.709   2.135  1.00  0.00           O  
HETATM   22  C19 UNL     1       0.792   2.034   0.801  1.00  0.00           C  
HETATM   23  O4  UNL     1       0.723   0.907  -0.009  1.00  0.00           O  
HETATM   24  C20 UNL     1      -0.549   0.713  -0.532  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.461   0.580  -2.020  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.895   0.536  -2.530  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.571  -0.721  -2.075  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.220  -1.790  -3.090  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.151  -1.171  -0.717  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.849  -2.169  -0.175  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.984  -2.812  -0.864  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.756  -1.841  -1.726  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.101  -0.551  -2.002  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.433   0.606  -1.127  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.764   0.667  -0.496  1.00  0.00           C  
HETATM   36  C32 UNL     1      -6.537  -0.596  -0.386  1.00  0.00           C  
HETATM   37  C33 UNL     1      -6.344  -1.091   1.035  1.00  0.00           C  
HETATM   38  C34 UNL     1      -7.974  -0.337  -0.751  1.00  0.00           C  
HETATM   39  C35 UNL     1      -8.993  -1.270  -0.415  1.00  0.00           C  
HETATM   40  C36 UNL     1      -9.264  -1.645   1.008  1.00  0.00           C  
HETATM   41  C37 UNL     1     -10.354  -0.839  -0.942  1.00  0.00           C  
HETATM   42  C38 UNL     1     -10.787   0.481  -0.382  1.00  0.00           C  
HETATM   43  C39 UNL     1     -12.103   1.003  -0.865  1.00  0.00           C  
HETATM   44  C40 UNL     1     -12.404   2.366  -0.198  1.00  0.00           C  
HETATM   45  C41 UNL     1     -11.326   3.360  -0.542  1.00  0.00           C  
HETATM   46  C42 UNL     1     -13.315   0.173  -0.612  1.00  0.00           C  
HETATM   47  C43 UNL     1     -13.379  -1.174  -1.223  1.00  0.00           C  
HETATM   48  C44 UNL     1     -13.531   0.004   0.897  1.00  0.00           C  
HETATM   49  C45 UNL     1      -7.817  -0.283  -2.259  1.00  0.00           C  
HETATM   50  C46 UNL     1      -7.028  -1.544  -2.551  1.00  0.00           C  
HETATM   51  C47 UNL     1      -6.168  -1.677  -1.313  1.00  0.00           C  
HETATM   52  C48 UNL     1      -1.042  -0.597   0.061  1.00  0.00           C  
HETATM   53  C49 UNL     1       1.750   3.076   0.321  1.00  0.00           C  
HETATM   54  O5  UNL     1       2.801   2.590  -0.445  1.00  0.00           O  
HETATM   55  C50 UNL     1       2.362   3.820   1.511  1.00  0.00           C  
HETATM   56  O6  UNL     1       3.324   4.709   0.982  1.00  0.00           O  
HETATM   57  C51 UNL     1       3.093   2.794   2.339  1.00  0.00           C  
HETATM   58  O7  UNL     1       3.560   3.372   3.496  1.00  0.00           O  
HETATM   59  H1  UNL     1      15.520  -0.811  -4.333  1.00  0.00           H  
HETATM   60  H2  UNL     1      14.993   0.922  -4.539  1.00  0.00           H  
HETATM   61  H3  UNL     1      16.694   0.598  -4.042  1.00  0.00           H  
HETATM   62  H4  UNL     1      14.633  -0.599  -2.275  1.00  0.00           H  
HETATM   63  H5  UNL     1      16.187   0.251  -1.881  1.00  0.00           H  
HETATM   64  H6  UNL     1      15.105   2.401  -2.473  1.00  0.00           H  
HETATM   65  H7  UNL     1      13.584   1.559  -2.912  1.00  0.00           H  
HETATM   66  H8  UNL     1      14.967   1.879  -0.183  1.00  0.00           H  
HETATM   67  H9  UNL     1      13.423   2.594  -0.726  1.00  0.00           H  
HETATM   68  H10 UNL     1      13.875  -0.415  -0.221  1.00  0.00           H  
HETATM   69  H11 UNL     1      13.034   0.763   0.816  1.00  0.00           H  
HETATM   70  H12 UNL     1      11.447   1.304  -0.968  1.00  0.00           H  
HETATM   71  H13 UNL     1      12.253   0.236  -2.124  1.00  0.00           H  
HETATM   72  H14 UNL     1      10.205  -0.784  -1.163  1.00  0.00           H  
HETATM   73  H15 UNL     1      11.638  -1.767  -0.764  1.00  0.00           H  
HETATM   74  H16 UNL     1      10.194   0.330   0.987  1.00  0.00           H  
HETATM   75  H17 UNL     1      11.706  -0.549   1.517  1.00  0.00           H  
HETATM   76  H18 UNL     1      10.470  -2.692   1.280  1.00  0.00           H  
HETATM   77  H19 UNL     1       9.780  -1.576   2.490  1.00  0.00           H  
HETATM   78  H20 UNL     1       8.110  -0.873   0.601  1.00  0.00           H  
HETATM   79  H21 UNL     1       8.876  -2.121  -0.415  1.00  0.00           H  
HETATM   80  H22 UNL     1       8.387  -3.879   1.102  1.00  0.00           H  
HETATM   81  H23 UNL     1       6.867  -3.014   0.586  1.00  0.00           H  
HETATM   82  H24 UNL     1       8.366  -2.811   3.274  1.00  0.00           H  
HETATM   83  H25 UNL     1       6.772  -3.538   2.957  1.00  0.00           H  
HETATM   84  H26 UNL     1       7.288  -0.542   2.482  1.00  0.00           H  
HETATM   85  H27 UNL     1       5.766  -1.453   2.303  1.00  0.00           H  
HETATM   86  H28 UNL     1       7.472  -1.233   4.865  1.00  0.00           H  
HETATM   87  H29 UNL     1       5.888  -2.090   4.683  1.00  0.00           H  
HETATM   88  H30 UNL     1       5.747   0.182   5.719  1.00  0.00           H  
HETATM   89  H31 UNL     1       6.431   0.891   4.206  1.00  0.00           H  
HETATM   90  H32 UNL     1       2.362  -0.556   2.440  1.00  0.00           H  
HETATM   91  H33 UNL     1       3.028   0.294   0.984  1.00  0.00           H  
HETATM   92  H34 UNL     1       2.178   1.470   3.690  1.00  0.00           H  
HETATM   93  H35 UNL     1      -0.244   2.501   0.759  1.00  0.00           H  
HETATM   94  H36 UNL     1      -1.210   1.528  -0.185  1.00  0.00           H  
HETATM   95  H37 UNL     1       0.085  -0.375  -2.224  1.00  0.00           H  
HETATM   96  H38 UNL     1       0.131   1.381  -2.488  1.00  0.00           H  
HETATM   97  H39 UNL     1      -2.355   1.473  -2.232  1.00  0.00           H  
HETATM   98  H40 UNL     1      -1.802   0.523  -3.656  1.00  0.00           H  
HETATM   99  H41 UNL     1      -1.766  -2.697  -2.626  1.00  0.00           H  
HETATM  100  H42 UNL     1      -3.087  -2.131  -3.683  1.00  0.00           H  
HETATM  101  H43 UNL     1      -1.395  -1.433  -3.786  1.00  0.00           H  
HETATM  102  H44 UNL     1      -2.576  -2.521   0.803  1.00  0.00           H  
HETATM  103  H45 UNL     1      -4.623  -3.310  -0.101  1.00  0.00           H  
HETATM  104  H46 UNL     1      -3.566  -3.679  -1.441  1.00  0.00           H  
HETATM  105  H47 UNL     1      -4.822  -2.390  -2.726  1.00  0.00           H  
HETATM  106  H48 UNL     1      -4.354  -0.251  -3.069  1.00  0.00           H  
HETATM  107  H49 UNL     1      -3.613   0.666  -0.362  1.00  0.00           H  
HETATM  108  H50 UNL     1      -4.267   1.548  -1.735  1.00  0.00           H  
HETATM  109  H51 UNL     1      -6.378   1.439  -1.009  1.00  0.00           H  
HETATM  110  H52 UNL     1      -5.619   1.148   0.525  1.00  0.00           H  
HETATM  111  H53 UNL     1      -7.058  -0.615   1.740  1.00  0.00           H  
HETATM  112  H54 UNL     1      -5.341  -0.725   1.425  1.00  0.00           H  
HETATM  113  H55 UNL     1      -6.284  -2.177   1.130  1.00  0.00           H  
HETATM  114  H56 UNL     1      -8.188   0.695  -0.410  1.00  0.00           H  
HETATM  115  H57 UNL     1      -8.817  -2.262  -0.938  1.00  0.00           H  
HETATM  116  H58 UNL     1      -8.614  -2.432   1.431  1.00  0.00           H  
HETATM  117  H59 UNL     1     -10.269  -2.175   0.983  1.00  0.00           H  
HETATM  118  H60 UNL     1      -9.444  -0.795   1.694  1.00  0.00           H  
HETATM  119  H61 UNL     1     -11.070  -1.662  -0.578  1.00  0.00           H  
HETATM  120  H62 UNL     1     -10.449  -0.801  -2.018  1.00  0.00           H  
HETATM  121  H63 UNL     1     -10.798   0.363   0.740  1.00  0.00           H  
HETATM  122  H64 UNL     1     -10.044   1.289  -0.590  1.00  0.00           H  
HETATM  123  H65 UNL     1     -12.055   1.225  -1.980  1.00  0.00           H  
HETATM  124  H66 UNL     1     -13.379   2.676  -0.572  1.00  0.00           H  
HETATM  125  H67 UNL     1     -12.357   2.174   0.887  1.00  0.00           H  
HETATM  126  H68 UNL     1     -11.652   4.398  -0.477  1.00  0.00           H  
HETATM  127  H69 UNL     1     -10.471   3.192   0.145  1.00  0.00           H  
HETATM  128  H70 UNL     1     -10.915   3.160  -1.557  1.00  0.00           H  
HETATM  129  H71 UNL     1     -14.204   0.807  -0.927  1.00  0.00           H  
HETATM  130  H72 UNL     1     -12.768  -1.353  -2.110  1.00  0.00           H  
HETATM  131  H73 UNL     1     -13.340  -2.018  -0.474  1.00  0.00           H  
HETATM  132  H74 UNL     1     -14.454  -1.293  -1.622  1.00  0.00           H  
HETATM  133  H75 UNL     1     -13.947   0.935   1.323  1.00  0.00           H  
HETATM  134  H76 UNL     1     -12.613  -0.330   1.395  1.00  0.00           H  
HETATM  135  H77 UNL     1     -14.302  -0.776   1.022  1.00  0.00           H  
HETATM  136  H78 UNL     1      -7.279   0.622  -2.606  1.00  0.00           H  
HETATM  137  H79 UNL     1      -8.728  -0.345  -2.835  1.00  0.00           H  
HETATM  138  H80 UNL     1      -7.694  -2.397  -2.731  1.00  0.00           H  
HETATM  139  H81 UNL     1      -6.413  -1.448  -3.477  1.00  0.00           H  
HETATM  140  H82 UNL     1      -6.478  -2.677  -0.866  1.00  0.00           H  
HETATM  141  H83 UNL     1      -1.404  -0.357   1.079  1.00  0.00           H  
HETATM  142  H84 UNL     1      -0.191  -1.304   0.199  1.00  0.00           H  
HETATM  143  H85 UNL     1       1.254   3.855  -0.312  1.00  0.00           H  
HETATM  144  H86 UNL     1       2.731   2.786  -1.395  1.00  0.00           H  
HETATM  145  H87 UNL     1       1.594   4.381   2.089  1.00  0.00           H  
HETATM  146  H88 UNL     1       3.067   4.910   0.039  1.00  0.00           H  
HETATM  147  H89 UNL     1       3.983   2.476   1.724  1.00  0.00           H  
HETATM  148  H90 UNL     1       4.544   3.280   3.597  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   70   71
CONECT    7    8   72   73
CONECT    8    9   74   75
CONECT    9   10   76   77
CONECT   10   11   78   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   90   91
CONECT   20   21   57   92
CONECT   21   22
CONECT   22   23   53   93
CONECT   23   24
CONECT   24   25   52   94
CONECT   25   26   95   96
CONECT   26   27   97   98
CONECT   27   28   29   33
CONECT   28   99  100  101
CONECT   29   30   30   52
CONECT   30   31  102
CONECT   31   32  103  104
CONECT   32   33   51  105
CONECT   33   34  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37   38   51
CONECT   37  111  112  113
CONECT   38   39   49  114
CONECT   39   40   41  115
CONECT   40  116  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44   46  123
CONECT   44   45  124  125
CONECT   45  126  127  128
CONECT   46   47   48  129
CONECT   47  130  131  132
CONECT   48  133  134  135
CONECT   49   50  136  137
CONECT   50   51  138  139
CONECT   51  140
CONECT   52  141  142
CONECT   53   54   55  143
CONECT   54  144
CONECT   55   56   57  145
CONECT   56  146
CONECT   57   58  147
CONECT   58  148
END
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SMILES for HMDB0030836 (Sitoindoside I)

CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O
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INCHI for HMDB0030836 (Sitoindoside I)

InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoic acidGenerator
Chemical FormulaC51H90O7
Average Molecular Weight815.2561
Monoisotopic Molecular Weight814.668655234
IUPAC Name(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate
Traditional Name(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate
CAS Registry Number18749-71-8
SMILES
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O
InChI Identifier
InChI=1S/C51H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(52)56-34-44-46(53)47(54)48(55)49(58-44)57-39-29-31-50(6)38(33-39)25-26-40-42-28-27-41(51(42,7)32-30-43(40)50)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-49,53-55H,8-24,26-34H2,1-7H3
InChI KeyJCLYMCVRBRHEHI-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassStigmastanes and derivatives
Direct ParentStigmastanes and derivatives
Alternative Parents
Substituents
  • C24-propyl-sterol-skeleton
  • Stigmastane-skeleton
  • Triterpenoid
  • Steroidal glycoside
  • Saccharolipid
  • Delta-5-steroid
  • Glycosyl compound
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Acetal
  • Oxacycle
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point163 - 165 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.5e-05 g/LALOGPS
logP9.46ALOGPS
logP12.99ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area105.45 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity235.77 m³·mol⁻¹ChemAxon
Polarizability102.6 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+294.12431661259
DarkChem[M-H]-283.90831661259
DeepCCS[M+H]+282.6530932474
DeepCCS[M-H]-280.82530932474
DeepCCS[M-2H]-314.06630932474
DeepCCS[M+Na]+288.28330932474
AllCCS[M+H]+289.232859911
AllCCS[M+H-H2O]+289.432859911
AllCCS[M+NH4]+289.132859911
AllCCS[M+Na]+289.032859911
AllCCS[M-H]-237.732859911
AllCCS[M+Na-2H]-244.532859911
AllCCS[M+HCOO]-252.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sitoindoside ICCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O3759.9Standard polar33892256
Sitoindoside ICCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O5221.8Standard non polar33892256
Sitoindoside ICCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O5642.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sitoindoside I GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sitoindoside I GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sitoindoside I GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 10V, Positive-QTOFsplash10-014j-1158930440-51dd86227ece31d3028c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 20V, Positive-QTOFsplash10-014j-4358900100-7cf2dd50912c8d8daeec2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 40V, Positive-QTOFsplash10-00kk-7976300000-21cb6e584817e32618a92016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 10V, Negative-QTOFsplash10-08g0-0093310030-72a434807303fccdaff62016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 20V, Negative-QTOFsplash10-08fr-0092600000-51666f290357159c836a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 40V, Negative-QTOFsplash10-08fr-4087900000-00e317c10ed5b79b200c2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 10V, Negative-QTOFsplash10-03di-0000320090-2b0a5837f130ce6ccfa62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 20V, Negative-QTOFsplash10-03di-5042881290-bc401d6067c41afa430f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 40V, Negative-QTOFsplash10-0bt9-9132500100-05267f9373fa7ff742f32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 10V, Positive-QTOFsplash10-014i-9122202370-4b59af9533a7f7052a992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 20V, Positive-QTOFsplash10-052f-9024000000-6f058da0fc716caefb2c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sitoindoside I 40V, Positive-QTOFsplash10-052f-9100000000-d2f387c198ab42b24cfc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB002792
KNApSAcK IDC00035875
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13051622
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.