LIPID MAPS

Structure Database (LMSD)

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Common Name

Ambrein

Systematic Name

Synonyms

LM ID

LMPR0106240009

Formula

C₃₀H₅₂O

Exact Mass

Calculate m/z

428.401815

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

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]

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