| Properties | Image |
|---|
| MNX_ID | MNXM26709 |
 |
| reference | lipidmapsM:LMPK12010156 |
| formula | C33H35O22 |
| global charge | 1 |
| mol weight | 783.621 |
| InChIKey | JFTFPQIIDDVGKK-SNQYDNFRSA-O |
| InChI | InChI=1S/C33H34O22/c34-12-4-16-13(17(5-12)52-32-29(47)27(45)25(43)19(54-32)9-49-23(41)7-21(37)38)6-18(31(51-16)11-1-2-14(35)15(36)3-11)53-33-30(48)28(46)26(44)20(55-33)10-50-24(42)8-22(39)40/h1-6,19-20,25-30,32-33,43-48H,7-10H2,(H4-,34,35,36,37,38,39,40)/p+1/t19-,20-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1 |
| SMILES | O=C(O)CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C33H34O22/c34-12-4-16-13(17(5-12)52-32-29(47)27(45)25(43)19(54-32)9-49-23(41)7-21(37)38)6-18(31(51-16)11-1-2-14(35)15(36)3-11)53-33-30(48)28(46)26(44)20(55-33)10-50-24(42)8-22(39)40/h1-6,19-20,25-30,32-33,43-48H,7-10H2,(H4-,34,35,36,37,38,39,40)/t19-,20-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][C:14]([OH:35])=[C:15]([OH:36])[CH:3]=[C:11]1[C:31]1=[O+:51][C:16]2=[C:13]([CH:6]=[C:18]1[O:53][C@H:33]1[C@H:30]([OH:48])[C@@H:28]([OH:46])[C@H:26]([OH:44])[C@@H:20]([CH2:10][O:50][C:24]([CH2:8][C:22](=[O:39])[O-:40])=[O:42])[O:55]1)[C:17]([O:52][C@H:32]1[C@H:29]([OH:47])[C@@H:27]([OH:45])[C@H:25]([OH:43])[C@@H:19]([CH2:9][O:49][C:23]([CH2:7][C:21](=[O:37])[OH:38])=[O:41])[O:54]1)=[CH:5][C:12]([OH:34])=[CH:4]2 |
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