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
Formula
C17H35NO6S
Exact Mass
Calculate m/z
381.218511
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

References

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

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

Other Databases

PubChem CID
10959895

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

Admin

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