MiMeDB: Showing metabocard for neurosporaxanthin (MMDBc0056215)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:19:44 UTC

Update Date

2022-08-12 20:09:38 UTC

Metabolite ID

MMDBc0056215

Metabolite Identification

Common Name

neurosporaxanthin

Description

neurosporaxanthin(1-), also known as beta-apo-4'-carotenoate or 4'-apo-b-caroten-4'-Oate, belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review a significant number of articles have been published on neurosporaxanthin(1-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222192D          

 52 52  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
 30 20  2  0  0  0  0
 30 24  1  0  0  0  0
 31  5  1  0  0  0  0
 31 23  1  0  0  0  0
 32  6  1  0  0  0  0
 32 22  2  0  0  0  0
 33 25  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  1  0  0  0  0
 35  7  1  0  0  0  0
 35  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
 37 34  1  0  0  0  0
 38  9  1  0  0  0  0
 39 10  1  0  0  0  0
 40 11  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 43 15  1  0  0  0  0
 44 16  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 50 22  1  0  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
M  CHG  1  37  -1
M  END


  Mrv1652306172222192D          

 52 52  0  0  0  0            999 V2000
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    2.8324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 25 24  2  0  0  0  0
 26 14  1  0  0  0  0
 27  1  1  0  0  0  0
 27 15  2  0  0  0  0
 27 17  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  2  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 19  2  0  0  0  0
 29 21  1  0  0  0  0
 30  4  1  0  0  0  0
 30 20  2  0  0  0  0
 30 24  1  0  0  0  0
 31  5  1  0  0  0  0
 31 23  1  0  0  0  0
 32  6  1  0  0  0  0
 32 22  2  0  0  0  0
 33 25  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  1  0  0  0  0
 35  7  1  0  0  0  0
 35  8  1  0  0  0  0
 35 26  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  2  0  0  0  0
 37 34  1  0  0  0  0
 38  9  1  0  0  0  0
 39 10  1  0  0  0  0
 40 11  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 43 15  1  0  0  0  0
 44 16  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 47 19  1  0  0  0  0
 48 20  1  0  0  0  0
 49 21  1  0  0  0  0
 50 22  1  0  0  0  0
 51 24  1  0  0  0  0
 52 25  1  0  0  0  0
M  CHG  1  37  -1
M  END
> <DATABASE_ID>
MMDBc0056215

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+

> <INCHI_KEY>
UGJYMKZYSUMAKJ-ZGMBEONKSA-M

> <FORMULA>
C35H45O2

> <MOLECULAR_WEIGHT>
497.744

> <EXACT_MASS>
497.342504269

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.12695608179541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

> <JCHEM_LOGP>
9.059934783666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.946209474020256

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
183.46060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
neurosporaxanthin(1-)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   4.620   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      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.341   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      29.341   6.160   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      30.675   3.850   0.000  0.00  0.00           O-1
HETATM   38  H   UNK     0      14.670   2.310   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      13.337   6.160   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      20.005   2.310   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.002   6.160   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      25.340   2.310   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      16.004   6.160   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      12.003   2.310   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      18.672   6.160   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      21.339   6.160   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.668   2.310   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      24.006   6.160   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      26.674   6.160   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.448   5.287   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.335   1.540   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   35                                                            
CONECT    8   35                                                            
CONECT    9   10   15   38                                                  
CONECT   10    9   16   39                                                  
CONECT   11   17   19   40                                                  
CONECT   12   18   20   41                                                  
CONECT   13   21   22   42                                                  
CONECT   14   23   26                                                       
CONECT   15    9   27   43                                                  
CONECT   16   10   28   44                                                  
CONECT   17   11   27   45                                                  
CONECT   18   12   28   46                                                  
CONECT   19   11   29   47                                                  
CONECT   20   12   30   48                                                  
CONECT   21   13   29   49                                                  
CONECT   22   13   32   50                                                  
CONECT   23   14   31                                                       
CONECT   24   25   30   51                                                  
CONECT   25   24   33   52                                                  
CONECT   26   14   35                                                       
CONECT   27    1   15   17                                                  
CONECT   28    2   16   18                                                  
CONECT   29    3   19   21                                                  
CONECT   30    4   20   24                                                  
CONECT   31    5   23   33                                                  
CONECT   32    6   22   34                                                  
CONECT   33   25   31   35                                                  
CONECT   34   32   36   37                                                  
CONECT   35    7    8   26   33                                             
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38    9                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

Synonyms

Value	Source
4'-Apo-beta,psi-caroten-4'-Oate	ChEBI
4'-Apo-beta,psi-caroten-4'-Oic acid anion	ChEBI
4'-Apo-beta-caroten-4'-Oate	ChEBI
4'-Apo-beta-caroten-4'-Oic acid anion	ChEBI
all-trans-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate	ChEBI
all-trans-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid anion	ChEBI
all-trans-Neurosporaxanthin(1-)	ChEBI
beta-Apo-4'-carotenoate	ChEBI
beta-Apo-4'-carotenoic acid anion	ChEBI
Neurosporaxanthin	ChEBI
Neurosporaxanthin anion	ChEBI
4'-Apo-b,psi-caroten-4'-Oate	Generator
4'-Apo-b,psi-caroten-4'-Oic acid	Generator
4'-Apo-beta,psi-caroten-4'-Oic acid	Generator
4'-Apo-β,psi-caroten-4'-Oate	Generator
4'-Apo-β,psi-caroten-4'-Oic acid	Generator
4'-Apo-b,psi-caroten-4'-Oate anion	Generator
4'-Apo-b,psi-caroten-4'-Oic acid anion	Generator
4'-Apo-beta,psi-caroten-4'-Oate anion	Generator
4'-Apo-β,psi-caroten-4'-Oate anion	Generator
4'-Apo-β,psi-caroten-4'-Oic acid anion	Generator
4'-Apo-b-caroten-4'-Oate	Generator
4'-Apo-b-caroten-4'-Oic acid	Generator
4'-Apo-beta-caroten-4'-Oic acid	Generator
4'-Apo-β-caroten-4'-Oate	Generator
4'-Apo-β-caroten-4'-Oic acid	Generator
4'-Apo-b-caroten-4'-Oate anion	Generator
4'-Apo-b-caroten-4'-Oic acid anion	Generator
4'-Apo-beta-caroten-4'-Oate anion	Generator
4'-Apo-β-caroten-4'-Oate anion	Generator
4'-Apo-β-caroten-4'-Oic acid anion	Generator
all-trans-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid	Generator
all-trans-2,6,10,15,19-Pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate anion	Generator
b-Apo-4'-carotenoate	Generator
b-Apo-4'-carotenoic acid	Generator
beta-Apo-4'-carotenoic acid	Generator
Β-apo-4'-carotenoate	Generator
Β-apo-4'-carotenoic acid	Generator
b-Apo-4'-carotenoate anion	Generator
b-Apo-4'-carotenoic acid anion	Generator
beta-Apo-4'-carotenoate anion	Generator
Β-apo-4'-carotenoate anion	Generator
Β-apo-4'-carotenoic acid anion	Generator

Molecular Formula

C₃₅H₄₅O₂

Average Mass

497.744

Monoisotopic Mass

497.342504269

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate

Traditional Name

neurosporaxanthin(1-)

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)C([O-])=O

InChI Identifier

InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+

InChI Key

UGJYMKZYSUMAKJ-ZGMBEONKSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Very long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic anion
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

monocarboxylic acid anion (CHEBI:63069 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	9.06	ChemAxon
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.46 m³·mol⁻¹	ChemAxon
Polarizability	64.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26332961

KEGG Compound ID

Not Available

BioCyc ID

CPD-12930

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50986097

PDB ID

Not Available

ChEBI ID

63069

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for neurosporaxanthin (MMDBc0056215)

MOL for #<Metabolite:0x00007fecffead258>

3D MOL for #<Metabolite:0x00007fecffead258>

3D SDF for #<Metabolite:0x00007fecffead258>

3D-SDF for #<Metabolite:0x00007fecffead258>

PDB for #<Metabolite:0x00007fecffead258>

3D PDB for #<Metabolite:0x00007fecffead258>

SMILES for #<Metabolite:0x00007fecffead258>

INCHI for #<Metabolite:0x00007fecffead258>

Structure for #<Metabolite:0x00007fecffead258>

3D Structure for #<Metabolite:0x00007fecffead258>