Holotoxin b1

Structural Information

Molecular Formula

C₆₆H₁₀₄O₃₁

SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](CO[C@H]3OC4CC[C@]5(C(C4(C)C)CCC6C5=CC[C@@]78[C@]6(CC(=O)[C@@H]7[C@](OC8=O)(C)CCCC(=C)C)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC)O)O

InChI

InChI=1S/C66H104O31/c1-25(2)12-11-17-65(9)54-30(70)20-64(8)29-13-14-35-62(5,6)36(16-18-63(35,7)28(29)15-19-66(54,64)61(83)97-65)92-60-53(41(75)34(24-85-60)91-58-48(82)52(40(74)33(23-69)89-58)95-56-44(78)42(76)38(72)31(21-67)88-56)96-55-45(79)43(77)49(27(4)87-55)93-57-47(81)51(37(71)26(3)86-57)94-59-46(80)50(84-10)39(73)32(22-68)90-59/h15,26-27,29,31-60,67-69,71-82H,1,11-14,16-24H2,2-10H3/t26-,27-,29?,31-,32-,33-,34-,35?,36?,37-,38-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50+,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,63-,64+,65+,66-/m1/s1

InChIKey

SUUQDHLCKNZOEQ-YSJPHPKVSA-N

Compound name

(2S,5S,6S,9S,13S)-16-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-ene-4,8-dione

Related CIDs

• CID 163113665