| Properties | Image |
|---|
| MNX_ID | MNXM524837 |
 |
| reference | slm:000485986 |
| formula | C96H158N6O55 |
| global charge | -4 |
| mol weight | 2276.307 |
| InChIKey | XSQVCZQKLQIBPY-RGZKLYMVSA-J |
| InChI | InChI=1S/C96H162N6O55/c1-8-10-12-14-15-16-17-18-19-20-21-23-24-26-47(115)46(102-60(123)27-25-22-13-11-9-2)39-142-86-73(131)72(130)76(57(37-108)145-86)148-88-75(133)84(157-96(92(140)141)31-51(119)64(100-44(6)113)82(155-96)70(128)56(36-107)151-94(90(136)137)29-49(117)62(98-42(4)111)80(153-94)67(125)53(121)33-104)77(58(38-109)146-88)149-85-65(101-45(7)114)78(71(129)59(147-85)40-143-93(89(134)135)28-48(116)61(97-41(3)110)79(152-93)66(124)52(120)32-103)150-87-74(132)83(69(127)55(35-106)144-87)156-95(91(138)139)30-50(118)63(99-43(5)112)81(154-95)68(126)54(122)34-105/h24,26,46-59,61-88,103-109,115-122,124-133H,8-23,25,27-40H2,1-7H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,123)(H,134,135)(H,136,137)(H,138,139)(H,140,141)/p-4/b26-24+/t46-,47+,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70+,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83-,84+,85-,86+,87-,88-,93+,94+,95-,96-/m0/s1 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C96H162N6O55/c1-8-10-12-14-15-16-17-18-19-20-21-23-24-26-47(115)46(102-60(123)27-25-22-13-11-9-2)39-142-86-73(131)72(130)76(57(37-108)145-86)148-88-75(133)84(157-96(92(140)141)31-51(119)64(100-44(6)113)82(155-96)70(128)56(36-107)151-94(90(136)137)29-49(117)62(98-42(4)111)80(153-94)67(125)53(121)33-104)77(58(38-109)146-88)149-85-65(101-45(7)114)78(71(129)59(147-85)40-143-93(89(134)135)28-48(116)61(97-41(3)110)79(152-93)66(124)52(120)32-103)150-87-74(132)83(69(127)55(35-106)144-87)156-95(91(138)139)30-50(118)63(99-43(5)112)81(154-95)68(126)54(122)34-105/h24,26,46-59,61-88,103-109,115-122,124-133H,8-23,25,27-40H2,1-7H3,(H,97,110)(H,98,111)(H,99,112)(H,100,113)(H,101,114)(H,102,123)(H,134,135)(H,136,137)(H,138,139)(H,140,141)/b26-24+/t46-,47+,48-,49-,50-,51-,52+,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66+,67+,68+,69-,70+,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83-,84+,85-,86+,87-,88-,93+,94+,95-,96-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:8][CH2:10][CH2:12][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:23]/[CH:24]=[CH:26]/[C@H:47]([C@H:46]([CH2:39][O:142][C@H:86]1[C@H:73]([OH:131])[C@@H:72]([OH:130])[C@H:76]([O:148][C@H:88]2[C@H:75]([OH:133])[C@@H:84]([O:157][C@:96]3([C:92](=[O:140])[OH:141])[CH2:31][C@H:51]([OH:119])[C@@H:64]([N:100]=[C:44]([CH3:6])[OH:113])[C@H:82]([C@@H:70]([C@@H:56]([CH2:36][OH:107])[O:151][C@:94]4([C:90](=[O:136])[OH:137])[CH2:29][C@H:49]([OH:117])[C@@H:62]([N:98]=[C:42]([CH3:4])[OH:111])[C@H:80]([C@@H:67]([C@@H:53]([CH2:33][OH:104])[OH:121])[OH:125])[O:153]4)[OH:128])[O:155]3)[C@@H:77]([O:149][C@H:85]3[C@H:65]([N:101]=[C:45]([CH3:7])[OH:114])[C@@H:78]([O:150][C@H:87]4[C@H:74]([OH:132])[C@@H:83]([O:156][C@:95]5([C:91](=[O:138])[OH:139])[CH2:30][C@H:50]([OH:118])[C@@H:63]([N:99]=[C:43]([CH3:5])[OH:112])[C@H:81]([C@@H:68]([C@@H:54]([CH2:34][OH:105])[OH:122])[OH:126])[O:154]5)[C@@H:69]([OH:127])[C@@H:55]([CH2:35][OH:106])[O:144]4)[C@@H:71]([OH:129])[C@@H:59]([CH2:40][O:143][C@:93]4([C:89](=[O:134])[OH:135])[CH2:28][C@H:48]([OH:116])[C@@H:61]([N:97]=[C:41]([CH3:3])[OH:110])[C@H:79]([C@@H:66]([C@@H:52]([CH2:32][OH:103])[OH:120])[OH:124])[O:152]4)[O:147]3)[C@@H:58]([CH2:38][OH:109])[O:146]2)[C@@H:57]([CH2:37][OH:108])[O:145]1)[N:102]=[C:60]([CH2:27][CH2:25][CH2:22][CH2:13][CH2:11][CH2:9][CH3:2])[OH:123])[OH:115] |
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