| Properties | Image |
|---|
| MNX_ID | MNXM108334 |
 |
| reference | chebi:67580 |
| formula | C71H114O26 |
| global charge | 0 |
| mol weight | 1383.667 |
| InChIKey | MGJQNRHGDBVBKJ-KJRQEDIZSA-N |
| InChI | InChI=1S/C71H114O26/c1-8-11-14-15-17-21-30-37-50(75)93-66-65(97-67-56(81)54(79)53(78)47(40-72)89-67)61(95-68-58(83)62(91-51(76)39-38-45-31-26-23-27-32-45)60(43(6)85-68)90-48(73)35-25-13-10-3)44(7)87-71(66)94-59-42(5)86-70-64(57(59)82)92-49(74)36-29-22-19-16-18-20-28-34-46(33-24-12-9-2)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,26-27,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24-25,28-30,33-37,40H2,1-7H3/b39-38+/t41-,42+,43+,44+,46+,47-,52+,53-,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+/m1/s1 |
| SMILES | CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@@H]3O[C@H]2C)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)/C=C/C3=CC=CC=C3)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C71H114O26/c1-8-11-14-15-17-21-30-37-50(75)93-66-65(97-67-56(81)54(79)53(78)47(40-72)89-67)61(95-68-58(83)62(91-51(76)39-38-45-31-26-23-27-32-45)60(43(6)85-68)90-48(73)35-25-13-10-3)44(7)87-71(66)94-59-42(5)86-70-64(57(59)82)92-49(74)36-29-22-19-16-18-20-28-34-46(33-24-12-9-2)88-69-63(96-70)55(80)52(77)41(4)84-69/h23,26-27,31-32,38-39,41-44,46-47,52-72,77-83H,8-22,24-25,28-30,33-37,40H2,1-7H3/b39-38+/t41-,42+,43+,44+,46+,47-,52+,53-,54+,55+,56-,57-,58-,59+,60+,61+,62+,63-,64-,65-,66-,67+,68+,69+,70+,71+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:11][CH2:14][CH2:15][CH2:17][CH2:21][CH2:30][CH2:37][C:50](=[O:75])[O:93][C@@H:66]1[C@H:65]([O:97][C@H:67]2[C@H:56]([OH:81])[C@@H:54]([OH:79])[C@H:53]([OH:78])[C@@H:47]([CH2:40][OH:72])[O:89]2)[C@@H:61]([O:95][C@H:68]2[C@H:58]([OH:83])[C@H:62]([O:91][C:51](/[CH:39]=[CH:38]/[C:45]3=[CH:31][CH:26]=[CH:23][CH:27]=[CH:32]3)=[O:76])[C@@H:60]([O:90][C:48]([CH2:35][CH2:25][CH2:13][CH2:10][CH3:3])=[O:73])[C@H:43]([CH3:6])[O:85]2)[C@H:44]([CH3:7])[O:87][C@H:71]1[O:94][C@H:59]1[C@H:42]([CH3:5])[O:86][C@@H:70]2[C@@H:64]([C@@H:57]1[OH:82])[O:92][C:49](=[O:74])[CH2:36][CH2:29][CH2:22][CH2:19][CH2:16][CH2:18][CH2:20][CH2:28][CH2:34][C@H:46]([CH2:33][CH2:24][CH2:12][CH2:9][CH3:2])[O:88][C@H:69]1[C@@H:63]([C@@H:55]([OH:80])[C@@H:52]([OH:77])[C@@H:41]([CH3:4])[O:84]1)[O:96]2 |
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