Structure Database (LMSD)

Common Name
Micromeric acid
Systematic Name
3β-Hydroxyurs-12,20(30)-dien-28-oic acid
Synonyms
LM ID
LMPR0106180015
Formula
C30H46O3
Exact Mass
Calculate m/z
454.344695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

String Representations

InChiKey (Click to copy)
RSYAFUAKPCXDDM-VLFSOLQESA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

HMDB ID
HMDB0036653
CHEBI ID
168184
PubChem CID
73242194

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 484.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.30
Molar Refractivity 133.10

Admin

Created at
-
Updated at
-