| Properties | Image |
|---|
| MNX_ID | MNXM164632 |
 |
| reference | metacycM:CPD-18606 |
| formula | C53H96N7O16P3S |
| global charge | -4 |
| mol weight | 1212.373 |
| InChIKey | XEQRLCPNMYHQRE-LSJFIEPISA-J |
| InChI | InChI=1S/C53H100N7O16P3S/c1-9-10-11-12-13-19-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-32-80-33-31-55-44(61)29-30-56-51(64)48(63)53(7,8)35-73-79(70,71)76-78(68,69)72-34-43-47(75-77(65,66)67)46(62)52(74-43)60-37-59-45-49(54)57-36-58-50(45)60/h36-43,46-48,52,62-63H,9-35H2,1-8H3,(H,55,61)(H,56,64)(H,68,69)(H,70,71)(H2,54,57,58)(H2,65,66,67)/p-4/t38-,39-,40-,41-,42-,43+,46+,47+,48-,52+/m0/s1 |
| SMILES | CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCNC(=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/C53H100N7O16P3S/c1-9-10-11-12-13-19-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-32-80-33-31-55-44(61)29-30-56-51(64)48(63)53(7,8)35-73-79(70,71)76-78(68,69)72-34-43-47(75-77(65,66)67)46(62)52(74-43)60-37-59-45-49(54)57-36-58-50(45)60/h36-43,46-48,52,62-63H,9-35H2,1-8H3,(H,55,61)(H,56,64)(H,68,69)(H,70,71)(H2,54,57,58)(H2,65,66,67)/t38-,39-,40-,41-,42-,43+,46+,47+,48-,52+/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:19][C@H:38]([CH3:2])[CH2:20][CH2:14][CH2:21][C@H:39]([CH3:3])[CH2:22][CH2:15][CH2:23][C@H:40]([CH3:4])[CH2:24][CH2:16][CH2:25][C@H:41]([CH3:5])[CH2:26][CH2:17][CH2:27][C@H:42]([CH3:6])[CH2:28][CH2:18][CH2:32][S:80][CH2:33][CH2:31][N:55]=[C:44]([CH2:29][CH2:30][N:56]=[C:51]([C@@H:48]([C:53]([CH3:7])([CH3:8])[CH2:35][O:73][P:79]([OH:70])(=[O:71])[O:76][P:78]([OH:68])(=[O:69])[O:72][CH2:34][C@@H:43]1[C@@H:47]([O:75][P:77]([OH:65])([OH:66])=[O:67])[C@@H:46]([OH:62])[C@H:52]([N:60]2[CH:37]=[N:59][C:45]3=[C:49]([NH2:54])[N:57]=[CH:36][N:58]=[C:50]32)[O:74]1)[OH:63])[OH:64])[OH:61] |
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