In-Silico Structure Database (LMISSD)

HO O OH O OH O HO O NH OH O HO O OH OH O HO HO OH O OH O HO O NH OH O H OH O NH H OH O O HO OH O
Systematic Name
Galβ1-3GlcNAcβ1-3Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0504AL01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1591.882142
Formula
C74H133N3O33
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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)
HFKSWGIOOUAKNF-ONMBZHIRSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O33/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(86)42(77-50(87)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-99-71-61(96)59(94)64(49(38-83)105-71)106-73-62(97)67(56(91)47(36-81)103-73)109-70-52(76-41(4)85)66(55(90)46(35-80)101-70)108-74-63(98)68(57(92)48(37-82)104-74)110-69-51(75-40(3)84)65(54(89)45(34-79)100-69)107-72-60(95)58(93)53(88)44(33-78)102-72/h29,31,42-49,51-74,78-83,86,88-98H,5-28,30,32-39H2,1-4H3,(H,75,84)(H,76,85)(H,77,87)/b31-29+/t42-,43+,44?,45?,46?,47?,48?,49?,51?,52?,53-,54+,55+,56-,57-,58-,59+,60?,61?,62?,63?,64+,65+,66+,67-,68-,69-,70-,71+,72-,73-,74-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)C3NC(C)=O)C2O)[C@H](O)C(CO)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O

References

Other Databases

PubChem CID
44260700

Calculated Physicochemical Properties

Heavy Atoms 110
Rings 6
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1527.11
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 7.95
Molar Refractivity 404.36