| Properties | Image |
|---|
| MNX_ID | MNXM108333 |
 |
| reference | chebi:67579 |
| formula | C70H112O26 |
| global charge | 0 |
| mol weight | 1369.64 |
| InChIKey | MFVVQPJPHUAJBA-KXXSYOAGSA-N |
| InChI | InChI=1S/C70H112O26/c1-9-12-14-15-17-21-29-35-48(73)91-64-63(96-66-54(79)52(77)51(76)46(38-71)88-66)59(94-68-61(90-49(74)37-36-44-30-25-23-26-31-44)55(80)57(41(6)84-68)92-65(82)39(4)11-3)43(8)86-70(64)93-58-42(7)85-69-62(56(58)81)89-47(72)34-28-22-19-16-18-20-27-33-45(32-24-13-10-2)87-67-60(95-69)53(78)50(75)40(5)83-67/h23,25-26,30-31,36-37,39-43,45-46,50-64,66-71,75-81H,9-22,24,27-29,32-35,38H2,1-8H3/b37-36+/t39-,40+,41-,42-,43-,45-,46+,50-,51+,52-,53-,54+,55+,56+,57-,58-,59-,60+,61+,62+,63+,64+,66-,67-,68-,69-,70-/m0/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)[C@@H](C)CC)[C@@H](O)[C@H]2OC(=O)/C=C/C2=CC=CC=C2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C70H112O26/c1-9-12-14-15-17-21-29-35-48(73)91-64-63(96-66-54(79)52(77)51(76)46(38-71)88-66)59(94-68-61(90-49(74)37-36-44-30-25-23-26-31-44)55(80)57(41(6)84-68)92-65(82)39(4)11-3)43(8)86-70(64)93-58-42(7)85-69-62(56(58)81)89-47(72)34-28-22-19-16-18-20-27-33-45(32-24-13-10-2)87-67-60(95-69)53(78)50(75)40(5)83-67/h23,25-26,30-31,36-37,39-43,45-46,50-64,66-71,75-81H,9-22,24,27-29,32-35,38H2,1-8H3/b37-36+/t39-,40+,41-,42-,43-,45-,46+,50-,51+,52-,53-,54+,55+,56+,57-,58-,59-,60+,61+,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:12][CH2:14][CH2:15][CH2:17][CH2:21][CH2:29][CH2:35][C:48](=[O:73])[O:91][C@@H:64]1[C@H:63]([O:96][C@H:66]2[C@H:54]([OH:79])[C@@H:52]([OH:77])[C@H:51]([OH:76])[C@@H:46]([CH2:38][OH:71])[O:88]2)[C@@H:59]([O:94][C@H:68]2[C@H:61]([O:90][C:49](/[CH:37]=[CH:36]/[C:44]3=[CH:30][CH:25]=[CH:23][CH:26]=[CH:31]3)=[O:74])[C@H:55]([OH:80])[C@@H:57]([O:92][C:65]([C@@H:39]([CH3:4])[CH2:11][CH3:3])=[O:82])[C@H:41]([CH3:6])[O:84]2)[C@H:43]([CH3:8])[O:86][C@H:70]1[O:93][C@H:58]1[C@H:42]([CH3:7])[O:85][C@@H:69]2[C@@H:62]([C@@H:56]1[OH:81])[O:89][C:47](=[O:72])[CH2:34][CH2:28][CH2:22][CH2:19][CH2:16][CH2:18][CH2:20][CH2:27][CH2:33][C@H:45]([CH2:32][CH2:24][CH2:13][CH2:10][CH3:2])[O:87][C@H:67]1[C@@H:60]([C@@H:53]([OH:78])[C@@H:50]([OH:75])[C@@H:40]([CH3:5])[O:83]1)[O:95]2 |
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