Structure database (LMSD)

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LM IDLMPR0106150002
Common NameMoronic acid (W)
Systematic Name3-oxoolean-18-en-28-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 CID489941
CHEBI ID30815
InChIKeyUMYJVVZWBKIXQQ-QALSDZMNSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(
5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)
/t19-,21+,22-,27+,28-,29-,30+/m1/s1
SMILESC1CC(=O)C(C)(C)[C@]2([H])CC[C@@]3(C)[C@@]4(C)[C@@]([H])(C5[C@](C(=O)O)(CCC(C)(C)
C=5)CC4)CC[C@]3([H])[C@@]12C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
484.21Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.44Molar
Refractivity
131.68