| Properties | Image |
|---|
| MNX_ID | MNXM26800 |
 |
| reference | lipidmapsM:LMPK12010399 |
| formula | C38H47O24 |
| global charge | 1 |
| mol weight | 887.77 |
| InChIKey | NQHOVUXXRSORBV-AASSCGIYSA-O |
| InChI | InChI=1S/C38H46O24/c1-12-25(43)29(47)32(50)36(57-12)56-11-22-28(46)31(49)34(52)38(62-22)60-20-8-15-16(58-35(20)13-4-18(53-2)26(44)19(5-13)54-3)6-14(39)7-17(15)59-37-33(51)30(48)27(45)21(61-37)10-55-24(42)9-23(40)41/h4-8,12,21-22,25,27-34,36-38,43,45-52H,9-11H2,1-3H3,(H2-,39,40,41,44)/p+1/t12-,21+,22+,25-,27+,28+,29+,30-,31-,32+,33+,34+,36+,37+,38+/m0/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[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)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C38H46O24/c1-12-25(43)29(47)32(50)36(57-12)56-11-22-28(46)31(49)34(52)38(62-22)60-20-8-15-16(58-35(20)13-4-18(53-2)26(44)19(5-13)54-3)6-14(39)7-17(15)59-37-33(51)30(48)27(45)21(61-37)10-55-24(42)9-23(40)41/h4-8,12,21-22,25,27-34,36-38,43,45-52H,9-11H2,1-3H3,(H2-,39,40,41,44)/t12-,21+,22+,25-,27+,28+,29+,30-,31-,32+,33+,34+,36+,37+,38+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:12]1[C@H:25]([OH:43])[C@@H:29]([OH:47])[C@@H:32]([OH:50])[C@H:36]([O:56][CH2:11][C@@H:22]2[C@@H:28]([OH:46])[C@H:31]([OH:49])[C@@H:34]([OH:52])[C@H:38]([O:60][C:20]3=[CH:8][C:15]4=[C:16]([CH:6]=[C:14]([OH:39])[CH:7]=[C:17]4[O:59][C@H:37]4[C@H:33]([OH:51])[C@@H:30]([OH:48])[C@H:27]([OH:45])[C@@H:21]([CH2:10][O:55][C:24]([CH2:9][C:23](=[O:40])[OH:41])=[O:42])[O:61]4)[O+:58]=[C:35]3[C:13]3=[CH:4][C:18]([O:53][CH3:2])=[C:26]([O-:44])[C:19]([O:54][CH3:3])=[CH:5]3)[O:62]2)[O:57]1 |
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