| Properties | Image |
|---|
| MNX_ID | MNXM10077 |
 |
| reference | metacycM:CPD-13799 |
| formula | C51H73N7O20P3S |
| global charge | -5 |
| mol weight | 1229.163 |
| InChIKey | FRZCQWAOKDDBQN-PPHSXUQISA-I |
| InChI | InChI=1S/C51H78N7O20P3S/c1-27(34-12-13-35-33-11-9-30-22-31(59)14-17-50(30,6)36(33)15-18-51(34,35)7)8-10-32(28(2)47(64)65)29(3)48(66)82-21-20-53-38(60)16-19-54-45(63)42(62)49(4,5)24-75-81(72,73)78-80(70,71)74-23-37-41(77-79(67,68)69)40(61)46(76-37)58-26-57-39-43(52)55-25-56-44(39)58/h22,25-28,33-37,40-42,46,61-62H,8-21,23-24H2,1-7H3,(H,53,60)(H,54,63)(H,64,65)(H,70,71)(H,72,73)(H2,52,55,56)(H2,67,68,69)/p-5/b32-29-/t27-,28?,33+,34-,35+,36+,37-,40-,41-,42+,46-,50+,51-/m1/s1 |
| SMILES | C/C(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-])=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C51H78N7O20P3S/c1-27(34-12-13-35-33-11-9-30-22-31(59)14-17-50(30,6)36(33)15-18-51(34,35)7)8-10-32(28(2)47(64)65)29(3)48(66)82-21-20-53-38(60)16-19-54-45(63)42(62)49(4,5)24-75-81(72,73)78-80(70,71)74-23-37-41(77-79(67,68)69)40(61)46(76-37)58-26-57-39-43(52)55-25-56-44(39)58/h22,25-28,33-37,40-42,46,61-62H,8-21,23-24H2,1-7H3,(H,53,60)(H,54,63)(H,64,65)(H,70,71)(H,72,73)(H2,52,55,56)(H2,67,68,69)/b32-29-/t27-,28?,33+,34-,35+,36+,37-,40-,41-,42+,46-,50+,51-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C@H:27]([CH2:8][CH2:10]/[C:32]([CH:28]([CH3:2])[C:47](=[O:64])[OH:65])=[C:29](\[CH3:3])[C:48](=[O:66])[S:82][CH2:21][CH2:20][N:53]=[C:38]([CH2:16][CH2:19][N:54]=[C:45]([C@@H:42]([C:49]([CH3:4])([CH3:5])[CH2:24][O:75][P:81]([OH:72])(=[O:73])[O:78][P:80]([OH:70])(=[O:71])[O:74][CH2:23][C@@H:37]1[C@@H:41]([O:77][P:79]([OH:67])([OH:68])=[O:69])[C@@H:40]([OH:61])[C@H:46]([N:58]2[CH:26]=[N:57][C:39]3=[C:43]([NH2:52])[N:55]=[CH:25][N:56]=[C:44]32)[O:76]1)[OH:62])[OH:63])[OH:60])[C@H:34]1[CH2:12][CH2:13][C@H:35]2[C@@H:33]3[CH2:11][CH2:9][C:30]4=[CH:22][C:31](=[O:59])[CH2:14][CH2:17][C@:50]4([CH3:6])[C@H:36]3[CH2:15][CH2:18][C@:51]12[CH3:7] |
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