| Properties | Image |
|---|
| MNX_ID | MNXM58987 |
 |
| reference | metacycM:CPD-3861 |
| formula | C100H178N2O38P2 |
| global charge | -6 |
| mol weight | 2078.448 |
| InChIKey | JDVBSHUXBIJYPE-RLUYZOBBSA-H |
| InChI | InChI=1S/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-85-93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)89(118)78(132-96(85)140-142(126,127)128)68-129-95-86(101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2)94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(133-95)69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103/h70-79,85-96,103-110,116-118H,6-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-6/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 |
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)[O-])C[C@@H](O[C@]4(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)([O-])[O-])[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-85-93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)89(118)78(132-96(85)140-142(126,127)128)68-129-95-86(101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2)94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(133-95)69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103/h70-79,85-96,103-110,116-118H,6-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][CH2:11][CH2:16][CH2:21][CH2:26][CH2:31][CH2:32][CH2:33][CH2:34][CH2:39][CH2:44][CH2:49][CH2:54][CH2:59][C:82](=[O:113])[O:131][C@H:73]([CH2:58][CH2:53][CH2:48][CH2:43][CH2:38][CH2:30][CH2:25][CH2:20][CH2:15][CH2:10][CH3:5])[CH2:63][C:81](=[N:102][C@@H:85]1[C@@H:93]([O:134][C:83]([CH2:61][C@@H:71]([CH2:56][CH2:51][CH2:46][CH2:41][CH2:36][CH2:28][CH2:23][CH2:18][CH2:13][CH2:8][CH3:3])[OH:106])=[O:114])[C@H:89]([OH:118])[C@@H:78]([CH2:68][O:129][C@H:95]2[C@H:86]([N:101]=[C:80]([CH2:60][C@@H:70]([CH2:55][CH2:50][CH2:45][CH2:40][CH2:35][CH2:27][CH2:22][CH2:17][CH2:12][CH2:7][CH3:2])[OH:105])[OH:111])[C@@H:94]([O:135][C:84]([CH2:62][C@@H:72]([CH2:57][CH2:52][CH2:47][CH2:42][CH2:37][CH2:29][CH2:24][CH2:19][CH2:14][CH2:9][CH3:4])[OH:107])=[O:115])[C@H:92]([O:139][P:141]([OH:123])([OH:124])=[O:125])[C@@H:79]([CH2:69][O:130][C@:99]3([C:97](=[O:119])[OH:120])[CH2:65][C@@H:77]([O:136][C@:100]4([C:98](=[O:121])[OH:122])[CH2:64][C@@H:74]([OH:108])[C@@H:87]([OH:116])[C@@H:90]([C@@H:75]([CH2:66][OH:103])[OH:109])[O:138]4)[C@@H:88]([OH:117])[C@@H:91]([C@@H:76]([CH2:67][OH:104])[OH:110])[O:137]3)[O:133]2)[O:132][C@@H:96]1[O:140][P:142]([OH:126])([OH:127])=[O:128])[OH:112] |
|