LIPID MAPS

Structure Database (LMSD)

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Common Name

Crannenol C

Systematic Name

Synonyms

LM ID

LMPR0103010036

Formula

C₁₇H₂₆O₃

Exact Mass

Calculate m/z

278.188195

Status

Active

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)

KPLJEKBVCHDNKM-VLKPWHLASA-N

InChi (Click to copy)

InChI=1S/C17H26O3/c1-5-14(2)8-6-9-15(3)10-7-11-17(12-18)13-20-16(4)19/h5,8-9,11,18H,1,6-7,10,12-13H2,2-4H3/b14-8-,15-9+,17-11-

SMILES (Click to copy)

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

Other Databases

PubChem CID

171119964

Calculated Physicochemical Properties

Heavy Atoms 20

Rings

Aromatic Rings

Rotatable Bonds 10

Van der Waals Molecular Volume 315.83

Topological Polar Surface Area 46.53

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 4.29

Molar Refractivity 84.34

Admin

Created at

3rd Oct 2022

Updated at