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Lactosylsphingosine (d18:1)

CAT: 0127-BUP21685Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
109785-20-8
Synonyms
C18 Lactosyl (ß) Ceramide , Lyso-Lactosylceramide , Lactosyl-C18-sphingosine , Lactosyl Sphingosine
Smiles
O([C@@H]1[C@@H](CO)O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)[C@H](O)[C@H]1O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O

Chemical Information

Lactosyl lysosphingolipid

inhibits functional responses of human neutrophils; structure given in first source

CAS Number109785-20-8
PubChem CID6439268
IUPAC Name(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC30H57NO12
Molecular Weight623.8
XLogP1.5
Topological Polar Surface Area225
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Heavy Atom Count43
Formal Charge0
Complexity748
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)N)O
InChI
InChI=1S/C30H57NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(34)19(31)18-40-29-27(39)25(37)28(22(17-33)42-29)43-30-26(38)24(36)23(35)21(16-32)41-30/h14-15,19-30,32-39H,2-13,16-18,31H2,1H3/b15-14+/t19-,20+,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
MQKSCOKUMZMISB-GPWKTZPCSA-N
Chemical Structure
2D Structure
2D structure of Lactosyl lysosphingolipid
CAS: 109785-20-8
CID: 6439268
Formula: C30H57NO12
MW: 623.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.8
XLogP31.5
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count13
Rotatable Bond Count21
Exact Mass623.38807625
Monoisotopic Mass623.38807625
Topological Polar Surface Area225 Ų
Heavy Atom Count43
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-175130N-Glycine lactosylsphingosine (d18:1)
OL16328-01Lactosylsphingosine
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