| Properties | Image |
|---|
| MNX_ID | MNXM167614 |
 |
| reference | metacycM:CPD-19267 |
| formula | C62H92O12 |
| global charge | 0 |
| mol weight | 1029.406 |
| InChIKey | GLCSZLLMWUYFMF-QAMRGFJISA-N |
| InChI | InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47?,48?,49?,50?,51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1 |
| SMILES | CC1=CCC(C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C)=CCC(C/C=C(\C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(C)C |
MNX internals
| InChI (mnx) | InChI=1/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47?,48?,49?,50?,51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1 |
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| SMILES (mnx) | [CH3:1][C:39](=[CH:17]\[CH:13]=[CH:14]\[CH:18]=[C:40]([CH3:2])\[CH:20]=[CH:16]\[CH:22]=[C:42]([CH3:4])\[CH:26]=[CH:34]\[CH:50]1[C:46]([CH3:8])=[CH:28][CH2:32][CH:48]([CH2:30]/[CH:24]=[C:44](\[CH3:6])[CH2:38][O:72][C@H:60]2[C@H:58]([OH:70])[C@@H:56]([OH:68])[C@H:54]([OH:66])[C@@H:52]([CH2:36][OH:64])[O:74]2)[C:62]1([CH3:11])[CH3:12])/[CH:19]=[CH:15]/[CH:21]=[C:41]([CH3:3])/[CH:25]=[CH:33]/[CH:49]1[C:45]([CH3:7])=[CH:27][CH2:31][CH:47]([CH2:29]/[CH:23]=[C:43](\[CH3:5])[CH2:37][O:71][C@H:59]2[C@H:57]([OH:69])[C@@H:55]([OH:67])[C@H:53]([OH:65])[C@@H:51]([CH2:35][OH:63])[O:73]2)[C:61]1([CH3:9])[CH3:10] |
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