LIPID MAPS

Structure Database (LMSD)

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Common Name

Crannenol A

Systematic Name

Synonyms

LM ID

LMPR0103010034

Formula

C₁₉H₂₈O₄

Exact Mass

Calculate m/z

320.19876

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Acanella arbuscula (#44213)

Anthozoa (#6101)

Crannenols A-D, Sesquiterpenoids from the Irish Deep-Sea Soft Coral Acanella arbuscula.,
J Nat Prod, 2022

Pubmed ID: 36122192

String Representations

InChiKey (Click to copy)

BRJLYVYGXYFXAJ-CKOAPEAFSA-N

InChi (Click to copy)

InChI=1S/C19H28O4/c1-6-15(2)9-7-10-16(3)11-8-12-19(13-22-17(4)20)14-23-18(5)21/h6,9-10,12H,1,7-8,11,13-14H2,2-5H3/b15-9-,16-10+

SMILES (Click to copy)

C(=C/C/C=C(\C)/CC/C=C(\COC(=O)C)/COC(=O)C)(/C=C)\C

Other Databases

PubChem CID

168289002

Calculated Physicochemical Properties

Heavy Atoms 23

Rings

Aromatic Rings

Rotatable Bonds 12

Van der Waals Molecular Volume 356.58

Topological Polar Surface Area 52.60

Hydrogen Bond Donors

Hydrogen Bond Acceptors 4

logP 4.86

Molar Refractivity 93.89

Admin

Created at

3rd Oct 2022

Updated at