Structure Database (LMSD)

Common Name
Protobassic acid
Systematic Name
(2β,3β,6β)-2,3,6,23-tetrahydroxyolean-12-en-28-oic acid
Synonyms
LM ID
LMPR0106150035
Formula
C30H48O6
Exact Mass
Calculate m/z
504.34509
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
IDQVFXZQPGAVAM-YPRSBIJBSA-N
InChi (Click to copy)
InChI=1S/C30H48O6/c1-25(2)9-11-30(24(35)36)12-10-28(5)17(18(30)13-25)7-8-21-26(3)14-20(33)23(34)27(4,16-31)22(26)19(32)15-29(21,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
C[C@@]1([C@]2([H])[C@@H](C[C@]3([C@@]4(CC[C@@]5(C(O)=O)CCC(C)(C[C@@]5([H])C4=CC[C@]3([H])[C@@]2(C)C[C@@H]([C@@H]1O)O)C)C)C)O)CO

Other Databases

CHEBI ID
73086
PubChem CID
21576541

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 513.22
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 5.29
Molar Refractivity 138.90

Admin

Created at
-
Updated at
-