LIPID MAPS

Structure Database (LMSD)

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Common Name

Xestoaminol A

Systematic Name

1-deoxy-11E-tetradecasphingenine

Synonyms

LM ID

LMSP01080078

Formula

C₁₄H₂₉NO

Exact Mass

Calculate m/z

227.224914

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Xestospongia (#2627677)

Demospongiae (#6042)

Novel marine sponge amino acids, 10. Xestoaminols from Xestospongia sp.,
J Nat Prod, 1990

Pubmed ID: 1710256

DOI: 10.1021/np50070a033

String Representations

InChiKey (Click to copy)

BVWZJMSWYIKRNF-OOPLNXAUSA-N

InChi (Click to copy)

InChI=1S/C14H29NO/c1-3-4-5-6-7-8-9-10-11-12-14(16)13(2)15/h4-5,13-14,16H,3,6-12,15H2,1-2H3/b5-4+/t13-,14+/m0/s1

SMILES (Click to copy)

C[C@H](N)[C@H](O)CCCCCCC/C=C/CC

Other Databases

PubChem CID

14756402

Calculated Physicochemical Properties

Heavy Atoms 16

Rings 0

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 267.91

Topological Polar Surface Area 46.25

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 3.96

Molar Refractivity 72.43

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Created at

24th Dec 2020

Updated at