Mycobacillin

Structural Information

Molecular Formula

C₆₅H₈₅N₁₃O₃₀

SMILES

C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CCC(=O)N[C@@H](C(=O)N1)CC(=O)O)C(=O)O)CC(C)C)CC(=O)O)CO)CC3=CC=C(C=C3)O)CC(=O)O)CC4=CC=C(C=C4)O)C(=O)O)CC(=O)O)CC(=O)O

InChI

InChI=1S/C65H85N13O30/c1-28(2)19-36-55(96)69-34(64(105)106)15-17-47(83)68-39(22-48(84)85)54(95)66-29(3)53(94)76-43(26-52(92)93)63(104)78-18-4-5-45(78)62(103)75-42(25-51(90)91)58(99)70-35(65(107)108)14-16-46(82)67-37(20-30-6-10-32(80)11-7-30)56(97)73-40(23-49(86)87)60(101)72-38(21-31-8-12-33(81)13-9-31)57(98)77-44(27-79)61(102)74-41(24-50(88)89)59(100)71-36/h6-13,28-29,34-45,79-81H,4-5,14-27H2,1-3H3,(H,66,95)(H,67,82)(H,68,83)(H,69,96)(H,70,99)(H,71,100)(H,72,101)(H,73,97)(H,74,102)(H,75,103)(H,76,94)(H,77,98)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,105,106)(H,107,108)/t29-,34+,35+,36-,37-,38-,39+,40-,41+,42+,43+,44-,45-/m0/s1

InChIKey

MGMBOQJARKXIAL-LCLLRQAKSA-N

Compound name

(3R,6S,9R,14R,17S,20R,23S,26S,29S,32S,37R,40R,43S)-3,9,20,29,40-pentakis(carboxymethyl)-23-(hydroxymethyl)-26,32-bis[(4-hydroxyphenyl)methyl]-6-methyl-17-(2-methylpropyl)-2,5,8,11,16,19,22,25,28,31,34,39,42-tridecaoxo-1,4,7,10,15,18,21,24,27,30,33,38,41-tridecazabicyclo[41.3.0]hexatetracontane-14,37-dicarboxylic acid

Related CIDs

• CID 57307378