LIPID MAPS

Structure Database (LMSD)

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Common Name

Crassumol A

Systematic Name

Synonyms

LM ID

LMPR01040118

Formula

C₂₀H₃₄O₃

Exact Mass

Calculate m/z

322.250795

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Sarcophyton trocheliophorum (#205097)

Anthozoa (#6101)

Further new cembranoids from the South China Sea soft coral Sarcophyton trocheliophorum.,
Fitoterapia, 2021

Pubmed ID: 33819542

String Representations

InChiKey (Click to copy)

DDUWQTPSMMTVDA-GSZALPCJSA-N

InChi (Click to copy)

InChI=1S/C20H34O3/c1-16-8-6-9-17(2)11-13-20(23,18(3,4)21)15-14-19(5,22)12-7-10-16/h9-10,14-15,21-23H,6-8,11-13H2,1-5H3/b15-14+,16-10+,17-9+/t19-,20-/m0/s1

SMILES (Click to copy)

C1[C@](O)(C(O)(C)C)CCC(C)=CCCC(C)=CCC[C@@](O)(C)C=1

Other Databases

PubChem CID

162941479

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 1

Aromatic Rings 0

Rotatable Bonds 1

Van der Waals Molecular Volume 360.65

Topological Polar Surface Area 60.69

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 3

logP 4.90

Molar Refractivity 97.76

Admin

Created at

13th Apr 2021

Updated at