| Properties | Image |
|---|
| MNX_ID | MNXM32579 |
 |
| reference | metacycM:CPD-8303 |
| formula | C49H82O15 |
| global charge | 0 |
| mol weight | 911.18 |
| InChIKey | HUTSFQHXQFCWRD-PTXCXGNASA-N |
| InChI | InChI=1S/C49H82O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11-14,17-19,22,37-39,42-50,53-58H,3-4,6,8-10,15-16,20-21,23-36H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,22-19- |
| SMILES | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCC/C=C\C/C=C\CCCCC |
MNX internals
| InChI (mnx) | InChI=1/C49H82O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11-14,17-19,22,37-39,42-50,53-58H,3-4,6,8-10,15-16,20-21,23-36H2,1-2H3/b7-5-,13-11-,14-12-,18-17-,22-19-/t37?,38?,39?,42?,43?,44?,45?,46?,47?,48?,49? |
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| SMILES (mnx) | [CH3:1][CH2:3]/[CH:5]=[CH:7]\[CH2:9]/[CH:11]=[CH:13]\[CH2:15]/[CH:17]=[CH:18]\[CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][C:40](=[O:51])[O:59][CH2:34][CH:37]([CH2:35][O:60][CH:48]1[CH:47]([OH:58])[CH:45]([OH:56])[CH:43]([OH:54])[CH:39]([CH2:36][O:61][CH:49]2[CH:46]([OH:57])[CH:44]([OH:55])[CH:42]([OH:53])[CH:38]([CH2:33][OH:50])[O:63]2)[O:64]1)[O:62][C:41]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24]/[CH:22]=[CH:19]\[CH2:16]/[CH:14]=[CH:12]\[CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])=[O:52] |
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