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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:51:21 UTC

Update Date

2022-03-07 02:54:39 UTC

HMDB ID

HMDB0035832

Secondary Accession Numbers

HMDB35832

Metabolite Identification

Common Name

Norbixin

Description

Norbixin is a water-soluble food colour. Commercial forms contain mixtures of isomers and their methyl esters. Norbixin is used to colour butter, margarine and other fat-related products. Upon exposure to alkali, the bixin's methyl ester is hydrolyzed to produce the dicarboxylic acid norbixin, a water-soluble derivative. Bixin is an apocarotenoid found in annatto, a natural food coloring obtained from the seeds of the achiote tree (Bixa orellana). (Wikipedia

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241217112D          

 28 27  0  0  0  0            999 V2000
    0.3386    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 13 24  1  0  0  0  0
  8 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  2  0  0  0  0
M  END

HMDB0248449
     RDKit          3D
Annatto
 56 55  0  0  0  0  0  0  0  0999 V2000
    3.5746   -2.9090    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -1.6468    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -0.4004    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -0.3371    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.9265    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.3392    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -0.4365    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    1.7859    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    3.1018    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954    3.5453    2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    2.7523    2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    4.8935    2.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.6042    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.7623   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.6744   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.4372   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.3106   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -2.4878   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    0.0558   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.5766   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.4556   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    1.2979   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    2.6078   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    0.0565   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3395   -0.3228   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6153    0.2994   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8216    1.5237   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7705   -0.5024   -2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.9200    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -3.7827    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -3.1118   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.5241    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -1.2912    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.7814    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -0.2486    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -0.7334    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -0.3973    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    1.2124    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    3.7421    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    5.5838    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.6228    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -3.7429   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6188   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -0.5256   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -3.3867   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -2.6899   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -2.4249   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.8188   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -0.5506   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100    2.5894   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    2.8548   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    3.4318   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0427    2.5400   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232   -0.8195   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4583   -1.4732   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -0.1250   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
M  END


  Mrv0541 02241217112D          

 28 27  0  0  0  0            999 V2000
    0.3386    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9110    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1978    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1991    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280    1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9136    2.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7701    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  3  0  0  0
  3  4  1  0  0  0  0
  4  5  2  3  0  0  0
  5  6  1  0  0  0  0
  6  7  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  2  3  0  0  0
  9 10  1  0  0  0  0
 10 11  2  3  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  1  0  0  0  0
 13 24  1  0  0  0  0
  8 25  1  0  0  0  0
  4 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035832

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C=CC=C(C)C=CC(O)=O)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)

> <INCHI_KEY>
ZVKOASAVGLETCT-UHFFFAOYSA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.4767

> <EXACT_MASS>
380.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00150392816901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.150256142

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.307211297928775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.705151306600813

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
124.28379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248449
     RDKit          3D
Annatto
 56 55  0  0  0  0  0  0  0  0999 V2000
    3.5746   -2.9090    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -1.6468    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -0.4004    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -0.3371    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.9265    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.3392    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -0.4365    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    1.7859    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    3.1018    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954    3.5453    2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    2.7523    2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    4.8935    2.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.6042    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.7623   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.6744   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.4372   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.3106   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -2.4878   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    0.0558   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.5766   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.4556   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    1.2979   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    2.6078   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    0.0565   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3395   -0.3228   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6153    0.2994   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8216    1.5237   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7705   -0.5024   -2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.9200    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -3.7827    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -3.1118   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.5241    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -1.2912    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.7814    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -0.2486    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -0.7334    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -0.3973    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    1.2124    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    3.7421    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    5.5838    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.6228    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -3.7429   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6188   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -0.5256   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -3.3867   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -2.6899   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -2.4249   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.8188   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -0.5506   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100    2.5894   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    2.8548   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    3.4318   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0427    2.5400   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232   -0.8195   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4583   -1.4732   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -0.1250   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.632   1.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.966   2.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.300   1.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.633   2.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.967   1.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.301   2.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.634   1.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.968   2.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.302   1.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.635   2.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.969   1.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.303   2.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.636   1.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.970   2.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.304   1.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.637   2.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.971   1.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.305   2.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.638   1.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.972   2.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      27.306   1.870   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      25.972   4.180   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      21.971   0.330   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.636   0.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.968   4.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.633   4.180   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.702   2.640   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.632   0.330   0.000  0.00  0.00           O+0
CONECT    1    2   27   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17                                                            
CONECT   24   13                                                            
CONECT   25    8                                                            
CONECT   26    4                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0035832
HETATM    1  C1  UNL     1       3.061   0.521  -1.355  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.919   2.182  -0.862  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.092   2.711  -1.304  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.278   2.043  -0.855  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.015   0.983   0.050  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.751   0.103   0.638  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.992  -0.863   1.561  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.164  -0.038   0.468  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.800  -0.969   1.136  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.210  -1.222   1.063  1.00  0.00           C  
HETATM   11  O1  UNL     1       9.654  -2.158   1.798  1.00  0.00           O  
HETATM   12  O2  UNL     1      10.081  -0.550   0.286  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.668   2.189  -0.593  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.671   1.187  -0.653  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.612   1.315  -0.312  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.465   0.147  -0.424  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.269  -0.716  -0.464  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.909  -1.839  -1.065  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.192  -1.736  -0.514  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.512  -1.487  -0.375  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.995  -0.154  -0.173  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.289   0.139  -0.022  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.655   1.580   0.180  1.00  0.00           C  
HETATM   24  C22 UNL     1      -7.313  -0.864   0.027  1.00  0.00           C  
HETATM   25  C23 UNL     1      -8.595  -0.494   0.132  1.00  0.00           C  
HETATM   26  C24 UNL     1      -9.642  -1.470   0.190  1.00  0.00           C  
HETATM   27  O3  UNL     1      -9.524  -2.721   0.222  1.00  0.00           O  
HETATM   28  O4  UNL     1     -10.988  -1.029   0.204  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.346   0.614  -2.257  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.668  -0.026  -0.577  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.022   0.501  -1.762  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.285   3.541  -1.910  1.00  0.00           H  
HETATM   33  H5  UNL     1       6.167   2.366  -1.224  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.967   1.000   0.462  1.00  0.00           H  
HETATM   35  H7  UNL     1       5.568  -1.242   2.370  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.507  -1.586   0.923  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.137  -0.254   2.016  1.00  0.00           H  
HETATM   38  H10 UNL     1       7.720   0.607  -0.196  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.191  -1.615   1.804  1.00  0.00           H  
HETATM   40  H12 UNL     1      10.895  -0.021   0.675  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.295   3.225  -0.167  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.941   0.197  -1.053  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.893   2.277   0.011  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.373   0.880   0.462  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.225  -1.484  -0.364  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.920  -1.456  -2.044  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.430  -2.737  -0.885  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.996  -2.809  -0.587  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.174  -2.323  -0.437  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.343   0.689  -0.167  1.00  0.00           H  
HETATM   51  H23 UNL     1      -7.386   1.621   0.994  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.752   2.166   0.498  1.00  0.00           H  
HETATM   53  H25 UNL     1      -7.065   1.995  -0.756  1.00  0.00           H  
HETATM   54  H26 UNL     1      -7.068  -1.916  -0.029  1.00  0.00           H  
HETATM   55  H27 UNL     1      -8.801   0.568   0.174  1.00  0.00           H  
HETATM   56  H28 UNL     1     -11.678  -1.568  -0.351  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   13   13
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7    8
CONECT    7   35   36   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   11   12
CONECT   12   40
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   19
CONECT   18   45   46   47
CONECT   19   20   20   48
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   24
CONECT   23   51   52   53
CONECT   24   25   25   54
CONECT   25   26   55
CONECT   26   27   27   28
CONECT   28   56
END

HMDB0248449
     RDKit          3D
Annatto
 56 55  0  0  0  0  0  0  0  0999 V2000
    3.5746   -2.9090    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -1.6468    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -0.4004    0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -0.3371    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.9265    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.3392    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1230   -0.4365    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7975    1.7859    1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    3.1018    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2954    3.5453    2.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    2.7523    2.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    4.8935    2.7008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -1.6042    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -2.7623   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499   -2.6744   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675   -1.4372   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -1.3106   -0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -2.4878   -1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036    0.0558   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.5766   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.4556   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5569    1.2979   -1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    2.6078   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1537    0.0565   -1.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3395   -0.3228   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6153    0.2994   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8216    1.5237   -1.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7705   -0.5024   -2.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -2.9200    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -3.7827    0.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -3.1118   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.5241    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -1.2912    0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.7814    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0554   -0.2486    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3783   -0.7334    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -0.3973    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7142    1.2124    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    3.7421    2.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9602    5.5838    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0886   -0.6228    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513   -3.7429   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350   -3.6188   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -0.5256   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -3.3867   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -2.6899   -2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4161   -2.4249   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895    0.8188   -0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8843   -0.5506   -0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100    2.5894   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    2.8548   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618    3.4318   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0427    2.5400   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4232   -0.8195   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4583   -1.4732   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6727   -0.1250   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  2  3
 13 14  1  0
 14 15  2  3
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 24 25  2  3
 25 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6,6'-Diapo-6,6'-carotenedioic acid	HMDB
6,6'-Diapo-psi,psi-carotenedioic acid	HMDB
Diapocarotene-6,6'-dioic acid	HMDB
e160 (Norbixin)	HMDB
Norbixen	HMDB
4,8,13,17-Tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate	HMDB

Chemical Formula

C₂₄H₂₈O₄

Average Molecular Weight

380.4767

Monoisotopic Molecular Weight

380.198759384

IUPAC Name

4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

Traditional Name

4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioic acid

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC(O)=O)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O

InChI Identifier

InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)

InChI Key

ZVKOASAVGLETCT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Long-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Unsaturated fatty acid
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0021 g/L	ALOGPS
logP	5.52	ALOGPS
logP	5.15	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.28 m³·mol⁻¹	ChemAxon
Polarizability	45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	201.375	31661259
DarkChem	[M-H]-	194.294	31661259
DeepCCS	[M+H]+	188.74	30932474
DeepCCS	[M-H]-	186.382	30932474
DeepCCS	[M-2H]-	220.321	30932474
DeepCCS	[M+Na]+	195.548	30932474
AllCCS	[M+H]+	202.2	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.6	32859911
AllCCS	[M-H]-	186.6	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	189.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Norbixin	CC(C=CC=C(C)C=CC(O)=O)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O	5842.1	Standard polar	33892256
Norbixin	CC(C=CC=C(C)C=CC(O)=O)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O	3279.7	Standard non polar	33892256
Norbixin	CC(C=CC=C(C)C=CC(O)=O)=CC=CC=C(C)C=CC=C(C)C=CC(O)=O	3587.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Norbixin,1TMS,isomer #1	CC(C=CC=C(C)C=CC(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C	3592.1	Semi standard non polar	33892256
Norbixin,2TMS,isomer #1	CC(C=CC=C(C)C=CC(=O)O[Si](C)(C)C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C	3561.4	Semi standard non polar	33892256
Norbixin,1TBDMS,isomer #1	CC(C=CC=C(C)C=CC(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C(C)(C)C	3808.3	Semi standard non polar	33892256
Norbixin,2TBDMS,isomer #1	CC(C=CC=C(C)C=CC(=O)O[Si](C)(C)C(C)(C)C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O[Si](C)(C)C(C)(C)C	3998.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02u9-1329000000-3cf13ef06070cc87a17d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (2 TMS) - 70eV, Positive	splash10-0abi-9121770000-03d6d58369e06369c124	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Norbixin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 10V, Positive-QTOF	splash10-01q9-0119000000-bdace7c03daee28634a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 20V, Positive-QTOF	splash10-01w0-1469000000-c45390ff8aad7fc07236	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 40V, Positive-QTOF	splash10-0k9b-6981000000-366a0145f78ad333e5ae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 10V, Negative-QTOF	splash10-004i-0009000000-51a9f8bda8016a65d132	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 20V, Negative-QTOF	splash10-004i-1009000000-43f52cc2f77325d3b79d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 40V, Negative-QTOF	splash10-07bf-9146000000-3ff70eff236e38ae9608	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 10V, Positive-QTOF	splash10-0a4r-0049000000-254aa759423e916bfa56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 20V, Positive-QTOF	splash10-0bti-0095000000-ee1dca197391ecf1fff7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 40V, Positive-QTOF	splash10-0a59-0392000000-cd73dede67c9f85ff46c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 10V, Negative-QTOF	splash10-002r-0059000000-51d7a5e66517d5e125f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 20V, Negative-QTOF	splash10-0a4i-7089000000-344d2362641c5e79a827	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Norbixin 40V, Negative-QTOF	splash10-0006-0091000000-54487346ff1e69b82bcf	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bixin

METLIN ID

Not Available

PubChem Compound

5281249

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Norbixin (HMDB0035832)

MOL for HMDB0035832 (Norbixin)

3D MOL for HMDB0035832 (Norbixin)

3D SDF for HMDB0035832 (Norbixin)

3D-SDF for HMDB0035832 (Norbixin)

PDB for HMDB0035832 (Norbixin)

3D PDB for HMDB0035832 (Norbixin)

SMILES for HMDB0035832 (Norbixin)

INCHI for HMDB0035832 (Norbixin)

Structure for HMDB0035832 (Norbixin)

3D Structure for HMDB0035832 (Norbixin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra