| Properties | Image |
|---|
| MNX_ID | MNXM23539 |
 |
| reference | lipidmapsM:LMPK12010189 |
| formula | C42H47O23 |
| global charge | 1 |
| mol weight | 919.815 |
| InChIKey | ZKKZXJHFKFTOPC-IWIRBNKGSA-O |
| InChI | InChI=1S/C42H46O23/c1-15-38(65-29(49)7-3-16-2-5-20(45)22(47)8-16)34(54)37(57)40(59-15)58-14-28-31(51)33(53)36(56)42(64-28)62-26-12-19-24(60-39(26)17-4-6-21(46)23(48)9-17)10-18(44)11-25(19)61-41-35(55)32(52)30(50)27(13-43)63-41/h2-12,15,27-28,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/p+1/t15-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C=C4)[O+]=C4C=C(O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/C1=CC(O)=C(O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C42H46O23/c1-15-38(65-29(49)7-3-16-2-5-20(45)22(47)8-16)34(54)37(57)40(59-15)58-14-28-31(51)33(53)36(56)42(64-28)62-26-12-19-24(60-39(26)17-4-6-21(46)23(48)9-17)10-18(44)11-25(19)61-41-35(55)32(52)30(50)27(13-43)63-41/h2-12,15,27-28,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@H:15]1[C@H:38]([O:65][C:29]([CH:7]=[CH:3][C:16]2=[CH:8][C:22]([OH:47])=[C:20]([OH:45])[CH:5]=[CH:2]2)=[O:49])[C@@H:34]([OH:54])[C@@H:37]([OH:57])[C@H:40]([O:58][CH2:14][C@@H:28]2[C@@H:31]([OH:51])[C@H:33]([OH:53])[C@@H:36]([OH:56])[C@H:42]([O:62][C:26]3=[CH:12][C:19]4=[C:24]([CH:10]=[C:18]([OH:44])[CH:11]=[C:25]4[O:61][C@H:41]4[C@H:35]([OH:55])[C@@H:32]([OH:52])[C@H:30]([OH:50])[C@@H:27]([CH2:13][OH:43])[O:63]4)[O+:60]=[C:39]3[C:17]3=[CH:9][C:23]([O-:48])=[C:21]([OH:46])[CH:6]=[CH:4]3)[O:64]2)[O:59]1 |
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