Structure database (LMSD)

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LM IDLMPR0106150005
Common Namespinosic acid A
Systematic Name3β,19β-dihydroxyolean-12-en-28-oic acid
SynonymsSpinossaeure
Exact Mass
472.3553 (neutral)    Calculate m/z:
FormulaC30H48O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID16722139
CHEBI ID39212
InChIKeyKFALHTDSQSJCFC-HFYZCPLSSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-
27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,3
3,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1
SMILES[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])([C@@H](O)C(C)(C)CC4)C3=CC[C@]1([H])[C@
]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C
MS Spectra-     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
495.64Topological Polar
Surface Area
77.76Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP6.78Molar
Refractivity
135.10