4,6-ch3(coo-)c-d-man-beta-(1->4)-glca-beta-(1->2)-6-o-acetyl-d-man-alpha-(1->3)-d-glc-beta-(1->4)-d-glc-alpha-1-diphospho-ditrans,octacis-undecaprenol

Structural Information

Molecular Formula

C₉₀H₁₄₄O₃₆P₂

SMILES

C/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1

InChIKey

BHLBWEATDCEZKJ-TXKHAFJHSA-N

Compound name

(4aR,6S,7S,8R,8aS)-6-[(2S,3S,4R,5R,6R)-6-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[hydroxy-[hydroxy-[(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl]oxyphosphoryl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

Related CIDs

• CID 52940177