| Properties | Image |
|---|
| MNX_ID | MNXM28792 |
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| reference | lipidmapsM:LMPK12010361 |
| formula | C40H41O22 |
| global charge | 1 |
| mol weight | 873.746 |
| InChIKey | ZCJAIHSCFUFLJV-JBLAEWIGSA-O |
| InChI | InChI=1S/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,48)/p+1/t26-,27-,32+,33-,34+,35-,36-,37-,39-,40+/m1/s1 |
| SMILES | COC1=C(O)C(O)=CC(C2=C(O[C@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H]3O)C=C3C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=CC3=[O+]2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C40H40O22/c1-55-24-9-17(8-21(43)31(24)48)38-25(60-40-37(54)35(52)32(49)26(62-40)14-56-29(46)7-4-16-2-5-18(41)6-3-16)12-20-22(58-38)10-19(42)11-23(20)59-39-36(53)34(51)33(50)27(61-39)15-57-30(47)13-28(44)45/h2-12,26-27,32-37,39-40,49-54H,13-15H2,1H3,(H4-,41,42,43,44,45,46,48)/t26-,27-,32+,33-,34+,35-,36-,37-,39-,40+/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:55][C:24]1=[CH:9][C:17]([C:38]2=[O+:58][C:22]3=[C:20]([CH:12]=[C:25]2[O:60][C@@H:40]2[C@H:37]([OH:54])[C@H:35]([OH:52])[C@@H:32]([OH:49])[C@@H:26]([CH2:14][O:56][C:29]([CH:7]=[CH:4][C:16]4=[CH:3][CH:6]=[C:18]([OH:41])[CH:5]=[CH:2]4)=[O:46])[O:62]2)[C:23]([O:59][C@H:39]2[C@H:36]([OH:53])[C@@H:34]([OH:51])[C@H:33]([OH:50])[C@@H:27]([CH2:15][O:57][C:30]([CH2:13][C:28](=[O:44])[OH:45])=[O:47])[O:61]2)=[CH:11][C:19]([OH:42])=[CH:10]3)=[CH:8][C:21]([OH:43])=[C:31]1[O-:48] |
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