| Properties | Image |
|---|
| MNX_ID | MNXM1131852 |
 |
| reference | lipidmapsM:LMST01020114 |
| formula | C42H74O5 |
| global charge | 0 |
| mol weight | 659.049 |
| InChIKey | QHXCSFDQHIRPOP-LSSAKDNRSA-N |
| InChI | InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3/t29-,30-,31-,32-,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1 |
| SMILES | CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)CC[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3/t29-,30-,31-,32-,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][C:38](=[O:44])[O:47][C@H:31]1[CH2:22][CH2:24][C@:42]2([CH3:7])[C@H:35]3[CH2:23][CH2:25][C@:41]4([CH3:6])[C@@H:33]([C@H:30]([CH3:5])[C@H:40]([C@@H:39]([C@@H:29]([CH3:4])[CH:28]([CH3:2])[CH3:3])[OH:45])[OH:46])[CH2:20][CH2:21][C@H:34]4[C@@H:32]3[CH2:27][C:37](=[O:43])[C@H:36]2[CH2:26]1 |
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