| Properties | Image |
|---|
| MNX_ID | MNXM105474 |
 |
| reference | chebi:65987 |
| formula | C102H162O48 |
| global charge | 0 |
| mol weight | 2156.37 |
| InChIKey | WWTIDCRMMJEMDR-WLGZQPPQSA-N |
| InChI | InChI=1S/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,47+,48-,49+,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,85+,86+,87-,88+,89+,90+,91-,92+,93+,97+,98-,99+,100-,101-,102-/m1/s1 |
| SMILES | C=C[C@@](C)(CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CC/C=C(\C)C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H]4O)[C@H](O)C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](C)[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@@H]1C)O[C@@H]1O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C102H162O48/c1-18-97(13,149-89-75(125)65(115)58(108)42(5)134-89)29-21-23-41(4)84(129)143-78-44(7)137-90(77(127)71(78)121)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(68(118)63(113)51(36-104)139-93)146-87-76(126)70(120)79(45(8)136-87)144-85-72(122)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-92-81(147-88-74(124)66(116)62(112)50(35-103)138-88)69(119)64(114)52(140-92)39-133-91-80(67(117)59(109)43(6)135-91)145-86-73(123)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45-,47+,48-,49+,50-,51-,52-,53+,54-,55-,56+,57+,58-,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80-,81-,82-,85+,86+,87-,88+,89+,90+,91-,92+,93+,97+,98-,99+,100-,101-,102-/m1/s1 |
 |
| SMILES (mnx) | [CH2:1]=[CH:18][C@@:97]([CH3:13])([CH2:29][CH2:21]/[CH:23]=[C:41](\[CH3:4])[C:84](=[O:129])[O:143][C@@H:78]1[C@@H:44]([CH3:7])[O:137][C@@H:90]([O:150][C@:98]([CH3:14])([CH:19]=[CH2:2])[CH2:28][CH2:20]/[CH:22]=[C:40](\[CH3:3])[C:83](=[O:128])[O:141][C@H:57]2[CH2:34][C@@:102]3([C:94](=[O:130])[O:148][C@H:93]4[C@H:82]([O:146][C@@H:87]5[C@@H:76]([OH:126])[C@@H:70]([OH:120])[C@H:79]([O:144][C@H:85]6[C@H:72]([OH:122])[C@@H:60]([OH:110])[C@H:48]([OH:105])[CH2:37][O:131]6)[C@@H:45]([CH3:8])[O:136]5)[C@@H:68]([OH:118])[C@H:63]([OH:113])[C@@H:51]([CH2:36][OH:104])[O:139]4)[C@@H:47]([CH2:32][C:95]2([CH3:9])[CH3:10])[C:46]2=[CH:24][CH2:25][C@@H:54]4[C@@:99]5([CH3:15])[CH2:30][CH2:27][C@H:56]([O:142][C@H:92]6[C@H:81]([O:147][C@H:88]7[C@H:74]([OH:124])[C@@H:66]([OH:116])[C@H:62]([OH:112])[C@@H:50]([CH2:35][OH:103])[O:138]7)[C@@H:69]([OH:119])[C@H:64]([OH:114])[C@@H:52]([CH2:39][O:133][C@H:91]7[C@H:80]([O:145][C@H:86]8[C@H:73]([OH:123])[C@@H:61]([OH:111])[C@@H:49]([OH:106])[CH2:38][O:132]8)[C@@H:67]([OH:117])[C@@H:59]([OH:109])[C@@H:43]([CH3:6])[O:135]7)[O:140]6)[C:96]([CH3:11])([CH3:12])[C@@H:53]5[CH2:26][CH2:31][C@@:100]4([CH3:16])[C@:101]2([CH3:17])[CH2:33][C@H:55]3[OH:107])[C@H:77]([OH:127])[C@H:71]1[OH:121])[O:149][C@H:89]1[C@H:75]([OH:125])[C@@H:65]([OH:115])[C@H:58]([OH:108])[C@@H:42]([CH3:5])[O:134]1 |
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