Structure Database (LMSD)

HO O OH H H H HO
Common Name
Pomolic acid
Systematic Name
3β,19-Dihydroxy-5α-urs-12-en-28-oic acid
Synonyms
LM ID
LMPR0106180016
Formula
C30H48O4
Exact Mass
Calculate m/z
472.35526
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]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

String Representations

InChiKey (Click to copy)
ZZTYPLSBNNGEIS-RKUPTNFASA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22?,23-,26+,27-,28-,29-,30+/m1/s1
SMILES (Click to copy)
[C@]12([H])C(C)(C)C(O)CC[C@]1(C)[C@@]1([H])CC=C3[C@@](C)(CC[C@@]4(C(O)=O)CC[C@@H](C)[C@]([C@@]34[H])(O)C)[C@]1(C)CC2

References

Other Databases

HMDB ID
HMDB35106
PubChem CID
70065064

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 495.64
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 6.78
Molar Refractivity 135.10

Admin

Created at
-
Updated at
-