Structure database (LMSD)

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LM IDLMPR0106150028
Common NameBryonolic acid
Systematic Name(20R)-3β-hydroxy-D:C-friedoolean-8-en-29-oic acid
Synonyms-
Exact Mass
456.3603 (neutral)    Calculate m/z:
FormulaC30H48O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID73242192
HMDB IDHMDB36757
InChIKeyBHVJSLPLFOAMEV-GTXRVFIZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O3/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/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t2
1?,22-,23+,26-,27-,28+,29+,30+/m1/s1
SMILESC1C[C@H](O)C(C)(C)C2([H])CCC3[C@@]4(CC[C@@]5(C)CC[C@](C(O)=O)(C)C[C@@]5([H])[C@]
4(C)CCC=3[C@]12C)C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
486.85Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.66Molar
Refractivity
133.26