| Properties | Image |
|---|
| MNX_ID | MNXM148097 |
 |
| reference | chebi:49388 |
| formula | C50H76O4 |
| global charge | 0 |
| mol weight | 741.154 |
| InChIKey | UVCQMCCIAHQDAF-RNTVPSGKSA-N |
| InChI | InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1 |
| SMILES | CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O |
MNX internals
| InChI (mnx) | InChI=1/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:39](=[CH:21]\[CH:15]=[CH:16]\[CH:22]=[C:40]([CH3:2])\[CH:24]=[CH:18]\[CH:26]=[C:42]([CH3:4])\[CH:28]=[CH:20]\[CH:30]=[C:44]([CH3:6])\[CH:32]=[CH:34]\[C@H:46]([CH2:36][CH2:38][C:48]([CH3:9])([CH3:10])[OH:52])[C:50]([CH3:13])([CH3:14])[OH:54])/[CH:23]=[CH:17]/[CH:25]=[C:41]([CH3:3])/[CH:27]=[CH:19]/[CH:29]=[C:43]([CH3:5])/[CH:31]=[CH:33]/[C@H:45]([CH2:35][CH2:37][C:47]([CH3:7])([CH3:8])[OH:51])[C:49]([CH3:11])([CH3:12])[OH:53] |
|
| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 2 |
| in models (compartimentalized) |
0 |
|
Similar chemical compounds in external resources
| Identifier | Description |
|---|
CHEBI:49388
chebi:49388
UVCQMCCIAHQDAF-RNTVPSGKSA-N
| bacterioruberin
(2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-gamma,gamma-carotene-1,1'-diol
(5S,,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E,32S)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
|
seed.compound:cpd33059
seedM:cpd33059
UVCQMCCIAHQDAF-RNTVPSGKSA-N
| (2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-y,y-carotene-1,1'-diol
bacterioruberin
|
lipidmaps:LMPR01080032
lipidmapsM:LMPR01080032
UVCQMCCIAHQDAF-RNTVPSGKSA-N
| Bacterioruberin
(2S,2'S)-2,2'-Bis-(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetrahydro-1,2,1',2'-tetrahydro-psi,psi-carotene-1,1'-diol
|
kegg.compound:C22349
keggC:C22349
UVCQMCCIAHQDAF-RNTVPSGKSA-N
| Bacterioruberin
psi,psi-Carotene, 3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-bis(3-hydroxy-3-methylbutyl)-, (2S,2'S)-
|
metacyc.compound:CPD-18004
metacycM:CPD-18004
UVCQMCCIAHQDAF-RNTVPSGKSA-N
| bacterioruberin
(2S,2'S)-2,2'-bis(3-hydroxy-3-methylbutyl)-3,4,3',4'-tetradehydro-1,2,1',2'-tetrahydro-y,y-carotene-1,1'-diol
|
keggC:M_C22349
seedM:M_cpd33059
| secondary/obsolete/fantasy identifier
|