Structure Database (LMSD)

OH OH O HO HO H H
Common Name
Bassic acid
Systematic Name
(4R)-2β,3β,23-trihydroxy-oleana-5,12-dien-28-oic acid
Synonyms
LM ID
LMPR0106150025
Formula
C30H46O5
Exact Mass
Calculate m/z
486.334525
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)
FJGGNIPUSLFYJJ-NIOQJKBVSA-N
InChi (Click to copy)
InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22-,23-,26+,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)[C@@](C)(CO)C2=CC[C@@]3(C)[C@@]4(CC[C@@]5(C(=O)O)CCC(C)(C)C[C@@]5([H])C4=CC[C@@]3([H])[C@]12C)C

References

Other Databases

HMDB ID
HMDB34526
PubChem CID
73242191

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 501.79
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.95
Molar Refractivity 136.97

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Created at
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Updated at
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