In-Silico Structure Database (LMISSD)

HO O OH O OH O HO O OH OH OH O HO O OH NH O OH HO HO HO O OH O OH O HO O OH OH O OH H NH O H HO O O OH OH OH HO O O OH O
Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0502AX03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1931.023843
Formula

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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
HDCOGQDIUIUDST-MIQXHFSISA-N
InChi (Click to copy)
InChI=1S/C88H158N2O43/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-56(101)90-46(47(100)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)44-118-82-67(111)65(109)74(54(42-97)125-82)127-83-68(112)66(110)75(55(43-98)126-83)128-84-70(114)77(60(104)50(38-93)120-84)130-86-72(116)79(62(106)52(40-95)122-86)132-88-73(117)80(63(107)53(41-96)124-88)133-87-71(115)78(61(105)51(39-94)123-87)131-85-69(113)76(59(103)49(37-92)121-85)129-81-57(89-45(3)99)64(108)58(102)48(36-91)119-81/h32,34,46-55,57-88,91-98,100,102-117H,4-31,33,35-44H2,1-3H3,(H,89,99)(H,90,101)/b34-32+/t46-,47+,48?,49?,50?,51?,52?,53?,54?,55?,57?,58-,59-,60-,61-,62-,63-,64+,65+,66+,67?,68?,69?,70?,71?,72?,73?,74+,75-,76-,77-,78-,79-,80-,81-,82+,83-,84?,85?,86?,87?,88?/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](O[C@@H]2C(O)[C@@H](O[C@@H]3C(O)[C@@H](O[C@@H]4C(O)[C@@H](O[C@@H]5C(O)[C@H](O[C@@H]6[C@H](O)C(O)[C@H](O[C@H]7[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC7CO)OC6CO)OC(CO)[C@@H]5O)OC(CO)[C@@H]4O)OC(CO)[C@@H]3O)OC(CO)[C@@H]2O)OC(CO)[C@@H]1O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 133
Rings 8
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1824.13
Topological Polar Surface Area 728.19
Hydrogen Bond Donors 27
Hydrogen Bond Acceptors 43
logP 8.45
Molar Refractivity 482.60