Structure Database (LMSD)

Common Name
Carissic acid
Systematic Name
3β-hydroxy-12-taraxasten-28-oic acid
Synonyms
LM ID
LMPR0106180012
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
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)
WCGUUGGRBIKTOS-FNHDDVLZSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/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/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22+,23-,24-,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@H](O)C(C)(C)[C@]2([H])CC[C@@]3(C)[C@@]4(CC[C@@]5(C(=O)O)CC[C@H](C)[C@@H](C)[C@@]5([H])C4=CC[C@]3([H])[C@]12C)C

Other Databases

HMDB ID
HMDB38703
PubChem CID
73242193

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.38
Molar Refractivity 133.12

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Created at
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Updated at
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