Structure database (LMSD)

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LM IDLMPR0106150035
Common NameProtobassic acid
Systematic Name(2β,3β,6β)-2,3,6,23-tetrahydroxyolean-12-en-28-oic acid
Synonyms-
Exact Mass
504.3451 (neutral)    Calculate m/z:
FormulaC30H48O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID21576541
CHEBI ID73086
InChIKeyIDQVFXZQPGAVAM-YPRSBIJBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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,8-16H2,1-6H
3,(H,35,36)/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29+,30-/m0/s1
SMILESC[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
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
513.22Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP5.29Molar
Refractivity
138.90