Structure Database (LMSD)

Common Name
Heptadeacsphing-6E-enine 4R-sufate
Systematic Name
2S-amino-1,3S-dihydroxyheptadec-6-ene-4R-sulfate
Synonyms
LM ID
LMSP01080072
Status
Active
Exact Mass
Calculate m/z
381.218511
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
KZLMQHDECHRBBR-DIKSDDLMSA-N
InChi (Click to copy)
InChI=1S/C17H35NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(24-25(21,22)23)17(20)15(18)14-19/h11-12,15-17,19-20H,2-10,13-14,18H2,1H3,(H,21,22,23)/b12-11+/t15-,16+,17-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(N)[C@]([H])(O)[C@H](OS(O)(=O)=O)C/C=C/CCCCCCCCCC

References

Reference
Cytotoxic sphingosine 4-sulfates from the sponge Spirastrella abata.
J Nat Prod, 2002
DOI: 10.1021/np010312v
PMID: 12088447

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Spirastrella (#283506)
Demospongiae (#6042)
Cytotoxic sphingosine 4-sulfates from the sponge Spirastrella abata.,
J Nat Prod, 2002
Pubmed ID: 12088447

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 382.27
Topological Polar Surface Area 130.08
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.73
Molar Refractivity 100.41

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Created at
27th Oct 2020
Updated at
27th Oct 2020