| Properties | Image |
|---|
| MNX_ID | MNXM148044 |
 |
| reference | metacycM:CPD-18065 |
| formula | C76H139N3O29P2 |
| global charge | -4 |
| mol weight | 1620.888 |
| InChIKey | IQKHBEQGCLYPKV-ACUQGRCXSA-J |
| InChI | InChI=1S/C76H143N3O29P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)78-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(79-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-77/h53-60,65-74,80-85,90-91H,5-52,77H2,1-4H3,(H,78,86)(H,79,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-4/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 |
| SMILES | CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)([O-])[O-])[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)C[NH3+])O2)[C@@H](OP(=O)([O-])[O-])[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C76H143N3O29P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)78-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(79-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-77/h53-60,65-74,80-85,90-91H,5-52,77H2,1-4H3,(H,78,86)(H,79,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:5][CH2:9][CH2:13][CH2:17][CH2:21][CH2:25][CH2:29][CH2:33][CH2:37][CH2:41][C@H:53]([CH2:45][C:61](=[N:78][C@@H:65]1[C@@H:71]([O:104][C:63]([CH2:47][C@@H:55]([CH2:43][CH2:39][CH2:35][CH2:31][CH2:27][CH2:23][CH2:19][CH2:15][CH2:11][CH2:7][CH3:3])[OH:82])=[O:88])[C@H:68]([OH:91])[C@@H:59]([CH2:51][O:100][C@H:73]2[C@H:66]([N:79]=[C:62]([CH2:46][C@@H:54]([CH2:42][CH2:38][CH2:34][CH2:30][CH2:26][CH2:22][CH2:18][CH2:14][CH2:10][CH2:6][CH3:2])[OH:81])[OH:87])[C@@H:72]([O:105][C:64]([CH2:48][C@@H:56]([CH2:44][CH2:40][CH2:36][CH2:32][CH2:28][CH2:24][CH2:20][CH2:16][CH2:12][CH2:8][CH3:4])[OH:83])=[O:89])[C@H:70]([O:107][P:109]([OH:94])([OH:95])=[O:96])[C@@H:60]([CH2:52][O:101][C@:76]3([C:75](=[O:92])[OH:93])[CH2:49][C@@H:57]([OH:84])[C@@H:67]([OH:90])[C@@H:69]([C@@H:58]([CH2:50][NH2:77])[OH:85])[O:106]3)[O:103]2)[O:102][C@@H:74]1[O:108][P:110]([OH:97])([OH:98])=[O:99])[OH:86])[OH:80] |
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