In-Silico Structure database (LMISSD)
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LM ID | LMSP0505CO02 | |||||||||||||||||||||||||||
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Common Name | - | |||||||||||||||||||||||||||
Systematic Name | Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1- 3Galβ1-4Glcβ-Cer(d18:1/18:0) | |||||||||||||||||||||||||||
Synonyms | - | |||||||||||||||||||||||||||
Exact Mass | ||||||||||||||||||||||||||||
Formula | C102H180N4O53 | |||||||||||||||||||||||||||
Category | Sphingolipids [SP] | |||||||||||||||||||||||||||
Main Class | Neutral glycosphingolipids [SP05] | |||||||||||||||||||||||||||
Sub Class | Galβ1-4GlcNAcβ1-3Galβ1-4Glc- (Neolacto series) [SP0505] | |||||||||||||||||||||||||||
PubChem Compound ID (CID) | 44261493 | |||||||||||||||||||||||||||
InChIKey | WLJSUISOTRQIPI-KWQDRLKASA-N | |||||||||||||||||||||||||||
InChI | InChI=1S/C102H180N4O53/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-62(120)1 06-50(51(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-140-96-80(135)77(132)8 8(60(44-115)150-96)155-101-81(136)89(68(123)54(38-109)146-101)156-94-64(104-48(4 )117)74(129)87(59(43-114)148-94)154-102-84(139)92(157-95-65(105-49(5)118)73(128) 86(58(42-113)149-95)153-100-83(138)91(70(125)56(40-111)145-100)159-98-79(134)76( 131)67(122)53(37-108)143-98)71(126)61(151-102)46-141-93-63(103-47(3)116)72(127)8 5(57(41-112)147-93)152-99-82(137)90(69(124)55(39-110)144-99)158-97-78(133)75(130 )66(121)52(36-107)142-97/h32,34,50-61,63-102,107-115,119,121-139H,6-31,33,35-46H 2,1-5H3,(H,103,116)(H,104,117)(H,105,118)(H,106,120)/b34-32+/t50-,51+,52?,53?,54 ?,55?,56?,57?,58?,59?,60?,61?,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+,89-,90-,91-,92-,93+,94-,95 -,96+,97-,98?,99-,100-,101-,102-/m0/s1 | |||||||||||||||||||||||||||
SMILES | 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)CCCCCCCC CCCCCCCCC)[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](O)[C@@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)C2O)[C@H] 1O | |||||||||||||||||||||||||||
MS Spectra | - | |||||||||||||||||||||||||||
Status | Active (generated by computational methods) | |||||||||||||||||||||||||||
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