| Properties | Image |
|---|
| MNX_ID | MNXM24403 |
 |
| reference | lipidmapsM:LMPK12010217 |
| formula | C42H47O24 |
| global charge | 1 |
| mol weight | 935.814 |
| InChIKey | YVKLONZWAFCIAE-ZGHDLNAXSA-O |
| InChI | InChI=1S/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](OC2=CC3=[O+]C(C4=CC=C(O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C42H46O24/c43-12-26-30(50)33(53)37(57)41(64-26)62-24-8-16(3-5-20(24)46)39-25(63-42-38(58)34(54)31(51)27(13-44)65-42)11-18-21(47)9-17(10-23(18)61-39)60-40-36(56)35(55)32(52)28(66-40)14-59-29(49)6-2-15-1-4-19(45)22(48)7-15/h1-11,26-28,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/b6-2?/t26-,27-,28-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:4][C:19]([OH:45])=[C:22]([OH:48])[CH:7]=[C:15]1[CH:2]=[CH:6][C:29]([O-:49])=[O+:59][CH2:14][C@@H:28]1[C@@H:32]([OH:52])[C@H:35]([OH:55])[C@@H:36]([OH:56])[C@H:40]([O:60][C:17]2=[CH:9][C:21](=[O:47])[C:18]3=[CH:11][C:25]([O:63][C@H:42]4[C@H:38]([OH:58])[C@@H:34]([OH:54])[C@H:31]([OH:51])[C@@H:27]([CH2:13][OH:44])[O:65]4)=[C:39]([C:16]4=[CH:8][C:24]([O:62][C@H:41]5[C@H:37]([OH:57])[C@@H:33]([OH:53])[C@H:30]([OH:50])[C@@H:26]([CH2:12][OH:43])[O:64]5)=[C:20]([OH:46])[CH:5]=[CH:3]4)[O:61][C:23]3=[CH:10]2)[O:66]1 |
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