Structure database (LMSD)

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LM IDLMPR0106230001
Common NameJaponicumins A
Systematic Name-
Synonyms-
Exact Mass
470.3760 (neutral)    Calculate m/z:
FormulaC31H50O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Serratane and onocerane triterpenoids [PR010623]
PubChem CID42608305
InChIKeyIBNJDPMGYWBTDV-IOSCOXFYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C31H50O3/c1-19-15-20-17-28(4)13-9-22-29(5,18-32)11-8-12-30(22,6)23(28)1
6-21(33)25(20)31(7)14-10-24(34)27(2,3)26(19)31/h15,21-26,32-34H,1,8-14,16-18H2,2
-7H3/t21-,22?,23?,24-,25-,26+,28+,29-,30+,31-/m1/s1
SMILESC1C[C@]2(C)C3C[C@@H](O)[C@]4([H])[C@@]5(C)CC[C@@H](O)C(C)(C)[C@]5([H])C(=C)C=C4C
[C@]3(C)CCC2[C@](CO)(C)C1
StatusActive
ReferencesNat. Prod. Rep., 2008, 25, 794-830.
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
504.15Topological Polar
Surface Area
60.69Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP7.14Molar
Refractivity
139.56