LIPID MAPS

Structure Database (LMSD)

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Common Name

Scorodocarpine B

Systematic Name

N-(13Z-docosenoyl)-5-hydroxytryptamine

Synonyms

N-erucoyl-serotonin

LM ID

LMFA08020444

Formula

C₃₂H₅₂N₂O₂

Exact Mass

Calculate m/z

496.402878

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Scorodocarpus borneensis (#48514)

Magnoliopsida (#3398)

New tryptamine derivatives isolated from wax of green coffee beans.,
J Agric Food Chem, 1980

Pubmed ID: 7462501

String Representations

InChiKey (Click to copy)

ABYYCAVICKVDQH-KTKRTIGZSA-N

InChi (Click to copy)

InChI=1S/C32H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(36)33-25-24-28-27-34-31-23-22-29(35)26-30(28)31/h9-10,22-23,26-27,34-35H,2-8,11-21,24-25H2,1H3,(H,33,36)/b10-9-

SMILES (Click to copy)

C(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)CC1C2=CC(O)=CC=C2NC=1

Other Databases

PubChem CID

101159107

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 2

Aromatic Rings 2

Rotatable Bonds 22

Van der Waals Molecular Volume 539.38

Topological Polar Surface Area 65.12

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 9.26

Molar Refractivity 155.02

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Created at

23rd Sep 2024

Updated at