Structure database (LMSD)

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LM IDLMPR0106180009
Common Name6β-Hydroxyasiatic acid
Systematic Name(4R)-2α,3β,6β,23-Tetrahydroxyurs-12-en-28-oic acid
Synonyms-
Exact Mass
504.3451 (neutral)    Calculate m/z:
FormulaC30H48O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID6710742
HMDB IDHMDB0036670
InChIKeyPRAUVHZJPXOEIF-VGKQSNDQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
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SMILES
C1[C@@]2(C)C([C@H](O)C[C@]3(C)C2CC=C2[C@@]3(C)CC[C@]3(C(=O)O)[C@@]2([H])[C@@H](C)[C@H](C)CC3)[C@](C)(CO)[C@@H](O)[C@@H]1O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
513.22Topological Polar
Surface Area
118.22Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP5.15Molar
Refractivity
138.83