| Properties | Image |
|---|
| MNX_ID | MNXM57467 |
 |
| reference | metacycM:CPD-16371 |
| formula | C60H115NO27P2 |
| global charge | -2 |
| mol weight | 1344.508 |
| InChIKey | WIOUEBUIPRZJNK-CPADTJKJSA-L |
| InChI | InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/p-2/t38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1 |
| SMILES | CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(=O)([O-])O[C@@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/t38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:13][CH2:15][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][CH2:35][C@H:40]([C@@H:43]([C:59](=[N:61][C@@H:38]([CH2:36][O:83][P:89]([OH:79])(=[O:80])[O:88][C@@H:58]1[C@H:54]([OH:76])[C@H:50]([OH:72])[C@@H:49]([OH:71])[C@H:53]([OH:75])[C@H:57]1[O:86][CH:60]1[C@@H:55]([OH:77])[C@@H:45]([OH:67])[C@H:44]([OH:66])[C@@H:41]([CH2:37][O:84][P:90]([OH:81])(=[O:82])[O:87][C@H:56]2[C@H:51]([OH:73])[C@@H:47]([OH:69])[C@H:46]([OH:68])[C@@H:48]([OH:70])[C@H:52]2[OH:74])[O:85]1)[C@@H:42]([C@@H:39]([CH2:34][CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])[OH:62])[OH:64])[OH:78])[OH:65])[OH:63] |
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