| Properties | Image |
|---|
| MNX_ID | MNXM28463 |
 |
| reference | lipidmapsM:LMPK12010319 |
| formula | C30H33O19 |
| global charge | 1 |
| mol weight | 697.575 |
| InChIKey | CABNHGLPEDRJTD-JBCSUJJOSA-O |
| InChI | InChI=1S/C30H32O19/c1-9-21(38)24(41)26(43)29(45-9)49-28-25(42)23(40)18(8-44-20(37)7-19(35)36)48-30(28)47-17-6-12-13(32)4-11(31)5-16(12)46-27(17)10-2-14(33)22(39)15(34)3-10/h2-6,9,18,21,23-26,28-30,38,40-43H,7-8H2,1H3,(H5-,31,32,33,34,35,36,39)/p+1/t9-,18+,21-,23+,24+,25-,26+,28+,29-,30+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)[O+]=C4C=C(O)C=C(O)C4=C3)O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C30H32O19/c1-9-21(38)24(41)26(43)29(45-9)49-28-25(42)23(40)18(8-44-20(37)7-19(35)36)48-30(28)47-17-6-12-13(32)4-11(31)5-16(12)46-27(17)10-2-14(33)22(39)15(34)3-10/h2-6,9,18,21,23-26,28-30,38,40-43H,7-8H2,1H3,(H5-,31,32,33,34,35,36,39)/t9-,18+,21-,23+,24+,25-,26+,28+,29-,30+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:21]([OH:38])[C@@H:24]([OH:41])[C@@H:26]([OH:43])[C@H:29]([O:49][C@@H:28]2[C@@H:25]([OH:42])[C@H:23]([OH:40])[C@@H:18]([CH2:8][O:44][C:20]([CH2:7][C:19](=[O:35])[OH:36])=[O:37])[O:48][C@H:30]2[O:47][C:17]2=[CH:6][C:12]3=[C:13]([OH:32])[CH:4]=[C:11]([OH:31])[CH:5]=[C:16]3[O+:46]=[C:27]2[C:10]2=[CH:2][C:14]([OH:33])=[C:22]([O-:39])[C:15]([OH:34])=[CH:3]2)[O:45]1 |
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