Structure database (LMSD)

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LM IDLMPR0106180015
Common NameMicromeric acid
Systematic Name3β-Hydroxyurs-12,20(30)-dien-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 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID73242194
HMDB IDHMDB0036653
InChIKeyRSYAFUAKPCXDDM-VLFSOLQESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,19,21-24,31H,1,9-17H2,2-7H3,(H,32,33)/t19-,21?,22?,23-,24-,27-,28+,29+,30-/m0/s1
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SMILES
C1[C@@]2(C)C(CC[C@@]3(C)[C@@]4(C)C([C@]5([H])[C@@H](C)C(=C)CC[C@]5(C(=O)O)CC4)=CCC23)C(C)(C)[C@@H](O)C1
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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
 logP7.30Molar
Refractivity
133.10