| Properties | Image |
|---|
| MNX_ID | MNXM169547 |
 |
| reference | chebi:87793 |
| formula | C53H84N7O17P3S |
| global charge | -4 |
| mol weight | 1216.276 |
| InChIKey | TVWZLJJJUVOFOH-QUHUYQPJSA-J |
| InChI | InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4-7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-4/b9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 |
| SMILES | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=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-] |
MNX internals
| InChI (mnx) | InChI=1/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4-7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/b9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13]/[CH:14]=[CH:15]\[CH2:16]/[CH:17]=[CH:18]\[CH2:19]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][C:44](=[O:62])[S:81][CH2:37][CH2:36][N:55]=[C:43]([CH2:34][CH2:35][N:56]=[C:51]([C@@H:48]([C:53]([CH3:2])([CH3:3])[CH2:39][O:74][P:80]([OH:71])(=[O:72])[O:77][P:79]([OH:69])(=[O:70])[O:73][CH2:38][C@@H:42]1[C@@H:47]([O:76][P:78]([OH:66])([OH:67])=[O:68])[C@@H:46]([OH:63])[C@H:52]([N:60]2[CH:41]=[N:59][C:45]3=[C:49]([NH2:54])[N:57]=[CH:40][N:58]=[C:50]32)[O:75]1)[OH:64])[OH:65])[OH:61] |
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