In-Silico Structure Database (LMISSD)

OH O O HO OH O O OH O HO HO NH OH O HO O OH H OH O NH H
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0504AA07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1174.806668
Formula
C62H114N2O18
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MDLMOL SDF CSV TSV PNG
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

String Representations

InChiKey (Click to copy)
LPKGGQIIVKUKNJ-AHBALEMYSA-N
InChi (Click to copy)
InChI=1S/C62H114N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)55(74)58(49(42-67)80-61)81-62-57(76)59(53(72)48(41-66)79-62)82-60-51(63-44(3)68)54(73)52(71)47(40-65)78-60/h18-19,36,38,45-49,51-62,65-67,69,71-76H,4-17,20-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b19-18-,38-36+/t45-,46+,47?,48?,49?,51?,52+,53-,54+,55+,56?,57?,58+,59-,60-,61+,62-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O)[C@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](OC(CO)[C@@H]1O)O[C@H]1[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC1CO

References

Other Databases

PubChem CID
44260618

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 3
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1213.74
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 12.08
Molar Refractivity 322.56