Structure Database (LMSD)

Common Name
Arjunolic acid
Systematic Name
(2α,3β,4α)-2,3,23-Trihydroxy-olean-12-en-28-oic acid
Synonyms
LM ID
LMPR0106150023
Formula
C30H48O5
Exact Mass
Calculate m/z
488.350175
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]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
RWNHLTKFBKYDOJ-VTAZBDCXSA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20+,21?,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@H]1(C[C@@]2([C@@]3([H])CC=C4[C@@](C)(CC[C@@]5(C(O)=O)CCC(C)(C)C[C@@]45[H])[C@]3(C)CCC2[C@@](CO)(C)[C@H]1O)C)O

Other Databases

HMDB ID
HMDB34502
PubChem CID
10413221

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 504.43
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 6.03
Molar Refractivity 137.00

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Created at
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Updated at
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