Structure Database (LMSD)

HO H H OH O
Systematic Name
(20R)-3β-hydroxy-D:C-friedoolean-7,9(11)-dien-29-oic acid
Synonyms
LM ID
LMPR0106150029
Formula
C30H46O3
Exact Mass
Calculate m/z
454.344695
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)
MKJSCJNRPNXEGW-FPLINDMSSA-N
InChi (Click to copy)
InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h8,10,21-23,31H,9,11-18H2,1-7H3,(H,32,33)/t21-,22+,23-,26+,27+,28+,29+,30-/m0/s1
SMILES (Click to copy)
C1C[C@]2(C)C3=CC[C@@]4(C)[C@]5([H])C[C@@](C(=O)O)(C)CC[C@]5(C)CC[C@]4(C)C3=CC[C@@]2([H])C(C)(C)[C@H]1O

References

Other Databases

CHEBI ID
71468
PubChem CID
70680340

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 484.21
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.44
Molar Refractivity 133.17

Admin

Created at
-
Updated at
-