Structure Database (LMSD)

Common Name
N-(2-hydroxy-13-methyl-tetradecanoyl)-4-hydroxycapnine
Systematic Name
2-[N-(2-hydroxy-13-methyl-tetradecanoyl)-3R,4-dihydroxy-15-methylhexadecane]-1-sulfonic acid
Synonyms
  • RIF-1
  • rosette inducing factor 1
LM ID
LMSP01080070
Formula
C32H65NO7S
Exact Mass
Calculate m/z
607.448176
Status
Curated
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
Algoriphagus machipongonensis (#388413)
Cytophagia (#768503)
A bacterial sulfonolipid triggers multicellular development in the closest living relatives of animals.,
eLife, 2012
Pubmed ID: 23066504

String Representations

InChiKey (Click to copy)
HUKGASICJQZLFQ-WXJPMMMCSA-N
InChi (Click to copy)
InChI=1S/C32H65NO7S/c1-26(2)20-16-12-8-5-6-11-15-19-23-30(35)32(37)33-29(25-41(38,39)40)31(36)24-28(34)22-18-14-10-7-9-13-17-21-27(3)4/h26-31,34-36H,5-25H2,1-4H3,(H,33,37)(H,38,39,40)/t28?,29-,30?,31+/m0/s1
SMILES (Click to copy)
[C@H](NC(C(O)CCCCCCCCCCC(C)C)=O)(CS(=O)(=O)O)[C@@H](CC(O)CCCCCCCCCC(C)C)O

Other Databases

PubChem CID
171120631

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 0
Aromatic Rings 0
Rotatable Bonds 28
Van der Waals Molecular Volume 650.56
Topological Polar Surface Area 144.16
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 9.24
Molar Refractivity 170.83

Admin

Created at
5th Oct 2020
Updated at
4th Feb 2021