In-Silico Structure Database (LMISSD)

OH O HO O OH NH HO O O OH O O O O NH HO O OH O N H HO O O OH O HO HO OH O OH O HO HO O OH HO OH HO OH O O H NH O OH H NH HO O O OH O OH O OH HO O O OH OH O HO O OH
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505EO03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2524.267050
Formula
C112H197N5O57
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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)
PMUBPGDLGLDEOX-VADQZSDZSA-N
InChi (Click to copy)
InChI=1S/C112H197N5O57/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(132)117-56(57(131)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-153-106-89(149)86(146)97(66(48-126)164-106)169-110-91(151)99(77(137)61(43-121)158-110)172-103-70(114-53(5)128)81(141)95(64(46-124)161-103)168-111-92(152)100(78(138)67(165-111)50-154-102-69(113-52(4)127)79(139)93(62(44-122)160-102)166-108-88(148)84(144)74(134)58(40-118)156-108)173-105-71(115-54(6)129)80(140)94(63(45-123)162-105)167-109-90(150)98(76(136)60(42-120)157-109)171-104-72(116-55(7)130)82(142)96(65(47-125)163-104)170-112-101(85(145)75(135)59(41-119)159-112)174-107-87(147)83(143)73(133)51(3)155-107/h36,38,51,56-67,69-112,118-126,131,133-152H,8-35,37,39-50H2,1-7H3,(H,113,127)(H,114,128)(H,115,129)(H,116,130)(H,117,132)/b38-36+/t51?,56-,57+,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,69?,70?,71?,72?,73+,74-,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@@H](O[C@H]3C(CO)O[C@H](O[C@H]4C(O)[C@@H](O[C@H]5C(CO)O[C@H](O[C@H]6C(O)[C@H](OC(CO[C@H]7OC(CO)[C@H](O[C@H]8OC(CO)[C@@H](O)[C@@H](O)C8O)[C@@H](O)C7NC(C)=O)[C@H]6O)O[C@H]6C(CO)O[C@H](O[C@H]7C(O)[C@@H](O[C@H]8C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]8O)OC(CO)[C@H]7O)C(NC(C)=O)[C@@H]6O)C(NC(C)=O)[C@@H]5O)OC(CO)[C@H]4O)C(NC(C)=O)[C@@H]3O)OC(CO)[C@@H](O)[C@H]2O)[C@H](O)C(O)[C@H]1O

References

Other Databases

PubChem CID
44261838

Calculated Physicochemical Properties

Heavy Atoms 174
Rings 11
Aromatic Rings 0
Rotatable Bonds 70
Van der Waals Molecular Volume 2350.39
Topological Polar Surface Area 978.23
Hydrogen Bond Donors 35
Hydrogen Bond Acceptors 57
logP 8.25
Molar Refractivity 622.54