Structure Database (LMSD)

O HO OH H OH H H OH
Common Name
Acacic acid
Systematic Name
3β,16α,21β-trihydroxyolean-12-en-28-oic acid
Synonyms
LM ID
LMPR0106150022
Formula
C30H48O5
Exact Mass
Calculate m/z
488.350175
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
CFKXWTNHIJAFNL-OOURDANISA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29+,30+/m0/s1
SMILES (Click to copy)
C1C[C@@]2([C@]3(CC=C4[C@]5([H])CC(C)(C)[C@@H](O)C[C@]5(C(O)=O)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O)[H])C

References

Other Databases

CHEBI ID
70803
PubChem CID
12305894

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
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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