In-Silico Structure Database (LMISSD)

OH HO HO O OH N H HO O O OH O O NH HO O O OH O OH O HO O OH OH O OH O HO O O O OH OH HO HO O OH OH HO O OH O OH O HO HO O OH N H HO O OH HO O O OH H NH O OH H O O HO O O NH HO O OH OH O OH O HO HO OH O HO O OH NH O O OH O
Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0505BU01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
3173.437214
Formula
C134H232N6O78
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
XRSQJDJBAWWPLY-NQHMOLRXSA-N
InChi (Click to copy)
InChI=1S/C134H232N6O78/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-58(159)57(140-74(160)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-189-125-101(182)97(178)113(71(48-153)204-125)212-132-102(183)114(83(164)62(39-144)198-132)213-122-77(137-54(5)156)92(173)111(69(46-151)201-122)210-133-107(188)119(88(169)73(205-133)51-191-121-76(136-53(4)155)90(171)109(67(44-149)200-121)208-130-104(185)116(85(166)64(41-146)196-130)217-127-99(180)95(176)81(162)60(37-142)193-127)215-124-79(139-56(7)158)93(174)112(70(47-152)203-124)211-134-106(187)118(214-123-78(138-55(6)157)91(172)110(68(45-150)202-123)209-131-105(186)117(86(167)65(42-147)197-131)218-128-100(181)96(177)82(163)61(38-143)194-128)87(168)72(206-134)50-190-120-75(135-52(3)154)89(170)108(66(43-148)199-120)207-129-103(184)115(84(165)63(40-145)195-129)216-126-98(179)94(175)80(161)59(36-141)192-126/h32,34,57-73,75-134,141-153,159,161-188H,8-31,33,35-51H2,1-7H3,(H,135,154)(H,136,155)(H,137,156)(H,138,157)(H,139,158)(H,140,160)/b34-32+/t57-,58+,59?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?,71?,72?,73?,75?,76?,77?,78?,79?,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94-,95-,96-,97+,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108+,109+,110+,111+,112+,113+,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125+,126-,127-,128?,129-,130-,131-,132-,133-,134-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2[C@H](O)C(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)O[C@H](O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@H](OC(CO)[C@H]4O)O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C(NC(C)=O)[C@@H]3O)C2O)OC(CO)[C@H](O[C@H]2OC(CO[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)[C@@H](O)[C@@H](O[C@H]3OC(CO)[C@H](O[C@H]4OC(CO)[C@@H](O)[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@@H](O)C5O)C4O)[C@@H](O)C3NC(C)=O)C2O)[C@H]1O

References

Other Databases

PubChem CID
44261340

Calculated Physicochemical Properties

Heavy Atoms 218
Rings 15
Aromatic Rings 0
Rotatable Bonds 80
Van der Waals Molecular Volume 2874.50
Topological Polar Surface Area 1332.21
Hydrogen Bond Donors 48
Hydrogen Bond Acceptors 78
logP 4.25
Molar Refractivity 760.31