Structure Database (LMSD)

Common Name
Bryonolic acid
Systematic Name
(20R)-3β-hydroxy-D:C-friedoolean-8-en-29-oic acid
Synonyms
LM ID
LMPR0106150028
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
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)
BHVJSLPLFOAMEV-GTXRVFIZSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/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/h21-23,31H,8-18H2,1-7H3,(H,32,33)/t21?,22-,23+,26-,27-,28+,29+,30+/m1/s1
SMILES (Click to copy)
C1C[C@H](O)C(C)(C)C2([H])CCC3[C@@]4(CC[C@@]5(C)CC[C@](C(O)=O)(C)C[C@@]5([H])[C@]4(C)CCC=3[C@]12C)C

Other Databases

HMDB ID
HMDB36757
PubChem CID
73242192

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.66
Molar Refractivity 133.26

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Created at
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Updated at
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