Structure Database (LMSD)

Common Name
Actinidic acid
Systematic Name
2α,3β,23-trihydroxyursa-12,20(30)-dien-28-oic acid
Synonyms
LM ID
LMPR0106180010
Formula
C30H46O5
Exact Mass
Calculate m/z
486.334525
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)
FFMVHFPLIIYYNC-QXIFDOFRSA-N
InChi (Click to copy)
InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@H]1(C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@]5(C(O)=O)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])[C@@](CO)(C)[C@H]1O)O

Other Databases

CHEBI ID
71457
PubChem CID
70680338

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 501.79
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.81
Molar Refractivity 136.90

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Created at
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Updated at
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