Showing metabocard for (all-E,2R,2'R)-2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)--1',2'-dihydro-β,ψ-caroten-1'-ol (MMDBc0002553)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 20:52:40 UTC
Update Date2022-08-31 06:19:30 UTC
Metabolite IDMMDBc0002553
Metabolite Identification
Common Name(all-E,2R,2'R)-2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)--1',2'-dihydro-β,ψ-caroten-1'-ol
Description(all-E,2R,2'R)-2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)--1',2'-dihydro-beta,psi-caroten-1'-ol belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Thus, (all-e,2R,2'r)-2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)--1',2'-dihydro-beta,psi-caroten-1'-ol is considered to be an isoprenoid. Based on a literature review very few articles have been published on (all-E,2R,2'R)-2-(4-hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)--1',2'-dihydro-beta,psi-caroten-1'-ol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fec89d85310>


  Mrv1652305142122522D          

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M  END
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3D MOL for #<Metabolite:0x00007fec89d85310>

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3D SDF for #<Metabolite:0x00007fec89d85310>

  Mrv1652305142122522D          

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 48 36  1  0  0  0  0
 48 45  2  0  0  0  0
 49 10  1  0  0  0  0
 49 11  1  0  0  0  0
 49 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 12  1  0  0  0  0
 50 13  1  0  0  0  0
 50 47  1  0  0  0  0
 51 37  1  0  0  0  0
 52 50  1  0  0  0  0
 53 14  1  0  0  0  0
 54 15  1  0  0  0  0
 55 16  1  0  0  0  0
 56 17  1  0  0  0  0
 57 18  1  0  0  0  0
 58 19  1  0  0  0  0
 59 20  1  0  0  0  0
 60 21  1  0  0  0  0
 61 22  1  0  0  0  0
 62 23  1  0  0  0  0
 63 24  1  0  0  0  0
 64 25  1  0  0  0  0
 65 26  1  0  0  0  0
 66 29  1  0  0  0  0
 67 30  1  0  0  0  0
 68 36  1  0  0  0  0
 46 69  1  6  0  0  0
 47 70  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002553

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C[C@@]1([H])CCC(C)=C(\C([H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CC[C@]([H])(CC=C(C)C)C(C)(C)O)C1(C)C)=C(\C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C50H74O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-27,29-30,36,46-47,51-52H,28,31-35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m0/s1

> <INCHI_KEY>
UOGZNTWAFCMEMT-CRMHKKGUSA-N

> <FORMULA>
C50H74O2

> <MOLECULAR_WEIGHT>
707.14

> <EXACT_MASS>
706.568881623

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
93.70266215260125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(5R)-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,6,6-trimethylcyclohex-1-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
12.263933242000002

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.47127474044147

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644017620219273

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8430644285309014

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
244.89310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(5R)-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,6,6-trimethylcyclohex-1-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fec89d85310>
Download
PDB for #<Metabolite:0x00007fec89d85310>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0     -34.676  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -33.342  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.340  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -27.801  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -32.008  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -30.675  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -33.342  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -30.881  -4.620   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0     -12.003  -0.770   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0     -10.669  -4.620   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -17.338  -0.770   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.335  -4.620   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -22.673  -0.770   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -13.337  -4.620   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.336  -0.770   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0     -16.004  -4.620   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.668  -0.770   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0     -18.672  -4.620   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0     -21.339  -4.620   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -24.006  -4.620   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.521   4.859   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.000  -3.080   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.667   0.000   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0     -29.341  -1.540   0.000  0.00  0.00           H+0
CONECT    1   38                                                            
CONECT    2   38                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   49                                                            
CONECT   11   49                                                            
CONECT   12   50                                                            
CONECT   13   50                                                            
CONECT   14   15   19   53                                                  
CONECT   15   14   20   54                                                  
CONECT   16   21   23   55                                                  
CONECT   17   22   26   56                                                  
CONECT   18   24   25   57                                                  
CONECT   19   14   39   58                                                  
CONECT   20   15   40   59                                                  
CONECT   21   16   39   60                                                  
CONECT   22   17   40   61                                                  
CONECT   23   16   41   62                                                  
CONECT   24   18   41   63                                                  
CONECT   25   18   42   64                                                  
CONECT   26   17   43   65                                                  
CONECT   27   32   38                                                       
CONECT   28   34   42                                                       
CONECT   29   33   44   66                                                  
CONECT   30   36   43   67                                                  
CONECT   31   35   45                                                       
CONECT   32   27   47                                                       
CONECT   33   29   46                                                       
CONECT   34   28   47                                                       
CONECT   35   31   46                                                       
CONECT   36   30   48   68                                                  
CONECT   37   44   51                                                       
CONECT   38    1    2   27                                                  
CONECT   39    3   19   21                                                  
CONECT   40    4   20   22                                                  
CONECT   41    5   23   24                                                  
CONECT   42    6   25   28                                                  
CONECT   43    7   26   30                                                  
CONECT   44    8   29   37                                                  
CONECT   45    9   31   48                                                  
CONECT   46   33   35   49   69                                             
CONECT   47   32   34   50   70                                             
CONECT   48   36   45   49                                                  
CONECT   49   10   11   46   48                                             
CONECT   50   12   13   47   52                                             
CONECT   51   37                                                            
CONECT   52   50                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   36                                                            
CONECT   69   46                                                            
CONECT   70   47                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END

Download
3D PDB for #<Metabolite:0x00007fec89d85310>
Download
SMILES for #<Metabolite:0x00007fec89d85310>
[H]\C(C[C@@]1([H])CCC(C)=C(\C([H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CC[C@]([H])(CC=C(C)C)C(C)(C)O)C1(C)C)=C(\C)CO
Download
INCHI for #<Metabolite:0x00007fec89d85310>
InChI=1S/C50H74O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-27,29-30,36,46-47,51-52H,28,31-35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m0/s1
Download
Synonyms
ValueSource
(all-e,2R,2'r)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)--1',2'-dihydro-b,psi-caroten-1'-olGenerator
(all-e,2R,2'r)-2-(4-Hydroxy-3-methylbut-2-enyl)-2'-(3-methylbut-2-enyl)--1',2'-dihydro-β,psi-caroten-1'-olGenerator
Molecular FormulaC50H74O2
Average Mass707.14
Monoisotopic Mass706.568881623
IUPAC Name(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(5R)-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,6,6-trimethylcyclohex-1-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol
Traditional Name(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(5R)-5-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,6,6-trimethylcyclohex-1-en-1-yl]-2,6,10,14,19,23-hexamethyl-3-(3-methylbut-2-en-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-ol
CAS Registry NumberNot Available
SMILES
[H]\C(C[C@@]1([H])CCC(C)=C(\C([H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CC[C@]([H])(CC=C(C)C)C(C)(C)O)C1(C)C)=C(\C)CO
InChI Identifier
InChI=1S/C50H74O2/c1-38(2)27-32-47(50(12,13)52)34-28-42(6)25-18-24-41(5)23-16-21-39(3)19-14-15-20-40(4)22-17-26-43(7)30-36-48-45(9)31-35-46(49(48,10)11)33-29-44(8)37-51/h14-27,29-30,36,46-47,51-52H,28,31-35,37H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,36-30+,39-19+,40-20+,41-23+,42-25+,43-26+,44-29+/t46-,47-/m0/s1
InChI KeyUOGZNTWAFCMEMT-CRMHKKGUSA-N