A (kdo)3-lipid iva(7-)

Structural Information

Molecular Formula

C₄₈H₇₈N₂O₄₄P₂

SMILES

C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)NC(=O)CCO)OC(=O)CCO)O)NC(=O)CCO)OC(=O)CCO)OP(=O)(O)O)O)O)O)[C@@H](CO)O)O)O

InChI

InChI=1S/C48H78N2O44P2/c51-5-1-25(62)49-29-39(87-27(64)3-7-53)34(69)23(85-42(29)94-96(79,80)81)15-82-41-30(50-26(63)2-6-52)40(88-28(65)4-8-54)38(93-95(76,77)78)24(86-41)16-84-47(44(72)73)11-22(33(68)36(91-47)20(60)13-56)89-48(45(74)75)10-18(58)32(67)37(92-48)21(61)14-83-46(43(70)71)9-17(57)31(66)35(90-46)19(59)12-55/h17-24,29-42,51-61,66-69H,1-16H2,(H,49,62)(H,50,63)(H,70,71)(H,72,73)(H,74,75)(H2,76,77,78)(H2,79,80,81)/t17-,18-,19-,20-,21-,22-,23-,24-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-,47-,48-/m1/s1

InChIKey

AQIOPTBAYIUMJD-CQUDVUPYSA-N

Compound name

(2R,4R,5R,6R)-2-[(2R)-2-[(2R,3R,4R,6R)-6-carboxy-6-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-6-phosphonooxyoxan-2-yl]methoxy]-5-(3-hydroxypropanoylamino)-4-(3-hydroxypropanoyloxy)-3-phosphonooxyoxan-2-yl]methoxy]oxan-4-yl]oxy-3,4-dihydroxyoxan-2-yl]-2-hydroxyethoxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Related CIDs

• CID 165415507