| Properties | Image |
|---|
| MNX_ID | MNXM1131274 |
 |
| reference | lipidmapsM:LMPR0104330006 |
| formula | C35H46O9 |
| global charge | 0 |
| mol weight | 610.744 |
| InChIKey | ZXDQDKMZRZAECO-FVCLZUETSA-N |
| InChI | InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(31(35,4)5)24-18-32(40,20-36)19-33(41)25(17-21(2)28(33)38)34(24,42)22(3)29(35)43-30(39)23-14-11-10-12-15-23/h10-12,14-15,17-18,22,25,27,29,36,40-42H,6-9,13,16,19-20H2,1-5H3/t22-,25-,27-,29-,32-,33-,34-,35-/m1/s1 |
| SMILES | CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)C3=CC=CC=C3)[C@@H](C)[C@@]3(O)C(=C[C@](O)(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C |
MNX internals
| InChI (mnx) | InChI=1/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(31(35,4)5)24-18-32(40,20-36)19-33(41)25(17-21(2)28(33)38)34(24,42)22(3)29(35)43-30(39)23-14-11-10-12-15-23/h10-12,14-15,17-18,22,25,27,29,36,40-42H,6-9,13,16,19-20H2,1-5H3/t22-,25-,27-,29-,32-,33-,34-,35-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:6][CH2:7][CH2:8][CH2:9][CH2:13][CH2:16][C:26](=[O:37])[O:44][C@:35]12[C@H:27]([C:24]3=[CH:18][C@@:32]([CH2:20][OH:36])([OH:40])[CH2:19][C@@:33]4([OH:41])[C@@H:25]([CH:17]=[C:21]([CH3:2])[C:28]4=[O:38])[C@@:34]3([OH:42])[C@H:22]([CH3:3])[C@H:29]1[O:43][C:30]([C:23]1=[CH:14][CH:11]=[CH:10][CH:12]=[CH:15]1)=[O:39])[C:31]2([CH3:4])[CH3:5] |
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