| Properties | Image |
|---|
| MNX_ID | MNXM1130320 |
 |
| reference | lipidmapsM:LMFA01031203 |
| formula | C47H70O11 |
| global charge | 0 |
| mol weight | 811.066 |
| InChIKey | PGKWJDFSOOABNS-ZQFLUNDUSA-N |
| InChI | InChI=1S/C47H70O11/c1-2-38(48)30-31-40(50)25-22-23-26-41(51)33-35-42(52)34-32-39(49)24-18-14-12-13-17-20-28-44(54)43(53)27-19-15-10-8-6-4-3-5-7-9-11-16-21-29-45(55)46(56)36-37-47(57)58/h1,12-13,22-23,30-31,38-42,44-46,48-52,54-56H,3-11,14-21,24-29H2,(H,57,58)/b13-12-,23-22+,31-30+ |
| SMILES | C#CC(O)/C=C/C(O)C/C=C/CC(O)C#CC(O)C#CC(O)CCC/C=C\CCCC(O)C(=O)CCCCCCCCCCCCCCCC(O)C(O)C#CC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C47H70O11/c1-2-38(48)30-31-40(50)25-22-23-26-41(51)33-35-42(52)34-32-39(49)24-18-14-12-13-17-20-28-44(54)43(53)27-19-15-10-8-6-4-3-5-7-9-11-16-21-29-45(55)46(56)36-37-47(57)58/h1,12-13,22-23,30-31,38-42,44-46,48-52,54-56H,3-11,14-21,24-29H2,(H,57,58)/b13-12-,23-22+,31-30+/t38?,39?,40?,41?,42?,44?,45?,46? |
 |
| SMILES (mnx) | [CH:1]#[C:2][CH:38](/[CH:30]=[CH:31]/[CH:40]([CH2:25]/[CH:22]=[CH:23]/[CH2:26][CH:41]([C:33]#[C:35][CH:42]([C:34]#[C:32][CH:39]([CH2:24][CH2:18][CH2:14]/[CH:12]=[CH:13]\[CH2:17][CH2:20][CH2:28][CH:44]([C:43]([CH2:27][CH2:19][CH2:15][CH2:10][CH2:8][CH2:6][CH2:4][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11][CH2:16][CH2:21][CH2:29][CH:45]([CH:46]([C:36]#[C:37][C:47](=[O:57])[OH:58])[OH:56])[OH:55])=[O:53])[OH:54])[OH:49])[OH:52])[OH:51])[OH:50])[OH:48] |
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