Structure Database (LMSD)

Common Name
Ambrein
Systematic Name
Synonyms
LM ID
LMPR0106240009
Status
Active
Exact Mass
Calculate m/z
428.401815
Formula
C30H52O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Polypodane, malabaricane and podiodane triterpenoids [PR010624]

String Representations

InChiKey (Click to copy)
BIADSXOKHZFLSN-RMCJHQKMSA-N
InChi (Click to copy)
InChI=1S/C30H52O/c1-22(15-16-24-23(2)13-10-18-27(24,3)4)12-9-14-26-29(7)20-11-19-28(5,6)25(29)17-21-30(26,8)31/h12,24-26,31H,2,9-11,13-21H2,1,3-8H3/b22-12+/t24-,25+,26-,29+,30-/m1/s1
SMILES (Click to copy)
C1(C)(C)CCC[C@]2(C)[C@@H](CC/C=C(\C)/CC[C@H]3C(C)(C)CCCC3=C)[C@@](O)(C)CC[C@@]12[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Physeter catodon (#9755)
Mammalia (#40674)
Biosynthesis of ambrein in ambergris: evidence from isotopic data and identification of possible intermediates.,
Nat Prod Res, 2021
Pubmed ID: 31359775

Other Databases

Wikipedia
Ambrein
PubChem CID
12305858

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 493.99
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 9.16
Molar Refractivity 135.58

Admin

Created at
19th Apr 2023
Updated at
19th Apr 2023