Palytoxin carboxylic acid

Structural Information

Molecular Formula

C₁₂₃H₂₁₃NO₅₃

SMILES

CC1CC2(C(OC(C1)(O2)CCCCCCCC(CC3C(C(C(C(O3)(CC(C(C)/C=C/C(CCC(C(C4CC(C(C(O4)CC(C(CC5C(C(C(C(O5)CC(/C=C\C=C\CC(C(C(C/C=C\C(=C)CCC(C(C(C(C)CC6C(C(C(C(O6)/C=C\C(C(CC7CC8CC(O7)C(O8)CCC9C(CC(O9)CN)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)CC(C)CCCCCC(C(C(C(C(C1C(C(C(C(O1)CC(C(/C(=C/C(CC(C)C(C(=O)O)O)O)/C)O)O)O)O)O)O)O)O)O)O)C

InChI

InChI=1S/C123H213NO53/c1-57(28-32-76(134)102(148)97(143)63(7)42-88-105(151)111(157)104(150)86(171-88)35-34-71(129)77(135)46-68-45-69-48-87(169-68)85(168-69)37-36-84-80(138)47-70(56-124)170-84)22-20-27-73(131)99(145)72(130)25-18-13-16-24-65(126)43-89-106(152)112(158)107(153)92(172-89)50-79(137)78(136)49-90-101(147)82(140)52-91(173-90)100(146)75(133)33-31-64(125)30-29-60(4)83(141)55-123(167)119(164)117(163)109(155)94(175-123)44-66(127)23-15-10-9-11-19-38-122-54-59(3)53-121(8,177-122)95(176-122)39-58(2)21-14-12-17-26-74(132)103(149)110(156)114(160)116(162)118-115(161)113(159)108(154)93(174-118)51-81(139)96(142)61(5)40-67(128)41-62(6)98(144)120(165)166/h13,16,18,20,22,24,29-30,34-35,40,58-60,62-119,125-164,167H,1,9-12,14-15,17,19,21,23,25-28,31-33,36-39,41-56,124H2,2-8H3,(H,165,166)/b18-13+,22-20-,24-16-,30-29+,35-34-,61-40+

InChIKey

CORITNKDDOOMSL-BDZOGBLZSA-N

Compound name

(E)-10-[6-[12-[5-[9-[6-[(E)-10-[6-[4-[6-[(3Z,5E,12Z)-21-[6-[(Z)-5-[7-[2-[5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-3,7-dimethyldec-6-enoic acid

Related CIDs

• CID 155802016