Structure Database (LMSD)

H H HO H O OH OH O OH
Common Name
16alpha-hydroxygypsogenic acidid
Systematic Name
3β,16α-dihydroxyolean-12-ene-23,28-dioic acid
Synonyms
LM ID
LMPR0106150017
Formula
C30H46O6
Exact Mass
Calculate m/z
502.32944
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
NZUXOCGZXRCSGC-DRLBPWGQSA-N
InChi (Click to copy)
InChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1
SMILES (Click to copy)
OC(=O)[C@@]1(C)[C@@]2(CC[C@]3([C@@]4(C[C@H]([C@@]5(C(=O)O)CCC(C)(C[C@@]5([H])C4=CC[C@]3([H])[C@@]2(C)CC[C@@H]1O)C)O)C)C)[H]

References

Other Databases

CHEBI ID
71529
PubChem CID
21592329

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 510.58
Topological Polar Surface Area 115.06
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.84
Molar Refractivity 137.06

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Created at
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Updated at
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