Structure database (LMSD)

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LM IDLMPR0106150029
Common Name-
Systematic Name(20R)-3β-hydroxy-D:C-friedoolean-7,9(11)-dien-29-oic acid
Synonyms-
Exact Mass
454.3447 (neutral)    Calculate m/z:
FormulaC30H46O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID70680340
CHEBI ID71468
InChIKeyMKJSCJNRPNXEGW-FPLINDMSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-2
7(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h8,10,21-23,31H,9,11-18H2,1-7H3,(H,3
2,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1
SMILESC1C[C@]2(C)C3=CC[C@@]4(C)[C@]5([H])C[C@@](C(=O)O)(C)CC[C@]5(C)CC[C@]4(C)C3=CC[C@
@]2([H])C(C)(C)[C@H]1O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
484.21Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.44Molar
Refractivity
133.17