Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 05:47:31 UTC

Update Date

2021-09-23 05:47:31 UTC

HMDB ID

HMDB0302024

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Apo-14'-zeaxanthinal

Description

Apo-14'-zeaxanthinal is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Apo-14'-zeaxanthinal is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-14'-zeaxanthinal can be found in a number of food items such as pepper (c. annuum), yellow bell pepper, italian sweet red pepper, and orange bell pepper, which makes apo-14'-zeaxanthinal a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302024
     RDKit          3D
Apo-14'-zeaxanthinal
 54 54  0  0  0  0  0  0  0  0999 V2000
   -3.8728   -2.8467   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -1.4892   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.5563   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -0.9694   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.1948   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.6763   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.0385   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1417   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.1764   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.7064    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499    0.4447    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.8454    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.3948    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.1596    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605    2.1063    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5876    1.8295    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0433    0.7176    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.7995   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    1.1843    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    1.8000   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    1.0476   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -0.1531   -0.0964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9078   -0.6579    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -1.2220   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -2.7242   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -3.5092   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -3.3129   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -2.0011   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    0.8104   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -2.7544   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -2.1980   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.3088   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    1.1686    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.1510   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    1.7106    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.2230    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389   -0.7488   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -1.6454   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    2.3532    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    0.2015    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799    3.0752    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2739    2.5943    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    1.4014    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.1400    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.3940    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.2847   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    2.5625   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.2565   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8665    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    1.3236   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    0.0747   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2695   -0.1297    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -0.8659   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -2.1513   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv0541 02241212172D          

 24 24  0  0  0  0            999 V2000
   -4.5836    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    0.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5836    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4402    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547    0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1322    2.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    1.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    1.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302024

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1

> <INCHI_KEY>
BCNPTKKIVMTZFO-UWYNECTCSA-N

> <FORMULA>
C22H30O2

> <MOLECULAR_WEIGHT>
326.4724

> <EXACT_MASS>
326.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3319875250445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
3.9962486050000003

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894905934240642

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
108.8535

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302024
     RDKit          3D
Apo-14'-zeaxanthinal
 54 54  0  0  0  0  0  0  0  0999 V2000
   -3.8728   -2.8467   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -1.4892   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.5563   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -0.9694   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.1948   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.6763   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.0385   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1417   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.1764   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.7064    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499    0.4447    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.8454    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.3948    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.1596    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605    2.1063    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5876    1.8295    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0433    0.7176    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.7995   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    1.1843    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    1.8000   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    1.0476   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -0.1531   -0.0964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9078   -0.6579    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -1.2220   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -2.7242   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -3.5092   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -3.3129   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -2.0011   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    0.8104   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -2.7544   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -2.1980   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.3088   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    1.1686    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.1510   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    1.7106    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.2230    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389   -0.7488   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -1.6454   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    2.3532    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    0.2015    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799    3.0752    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2739    2.5943    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    1.4014    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.1400    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.3940    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.2847   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    2.5625   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.2565   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8665    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    1.3236   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    0.0747   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2695   -0.1297    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -0.8659   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -2.1513   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 23 52  1  0
 24 53  1  0
 24 54  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      -8.556   3.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.890   2.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.890   1.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.556   0.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.222   1.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.222   2.963   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.889   3.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.555   2.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.221   3.733   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.888   2.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.554   3.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.780   2.963   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.556   5.273   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -11.223   0.652   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.889   0.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.222  -0.118   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.221   5.273   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.113   3.733   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.447   2.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.113   5.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.781   3.733   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.114   2.963   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.448   3.733   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.782   2.963   0.000  0.00  0.00           O+0
CONECT    1    2    6   13                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15   16                                             
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   18                                                       
CONECT   13    1                                                            
CONECT   14    3                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    9                                                            
CONECT   18   12   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0302024
HETATM    1  C1  UNL     1      -3.873  -2.847  -1.501  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.310  -1.489  -1.098  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.417  -0.556  -0.714  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.031  -0.969  -0.723  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.028  -0.195  -0.373  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.367  -0.676  -0.404  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.650  -2.039  -0.840  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.312   0.142  -0.042  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.745  -0.176  -0.015  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.640   0.706   0.363  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.050   0.445   0.407  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.667  -0.845   0.041  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.905   1.395   0.802  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.332   1.160   0.856  1.00  0.00           C  
HETATM   15  C15 UNL     1       8.161   2.106   1.248  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.588   1.829   1.288  1.00  0.00           C  
HETATM   17  O1  UNL     1      10.043   0.718   0.961  1.00  0.00           O  
HETATM   18  C17 UNL     1      -3.827   0.799  -0.326  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.408   1.184   1.053  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.197   1.800  -1.310  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.317   1.048  -0.429  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.125  -0.153  -0.096  1.00  0.00           C  
HETATM   23  O2  UNL     1      -5.908  -0.658   1.162  1.00  0.00           O  
HETATM   24  C22 UNL     1      -5.779  -1.222  -1.122  1.00  0.00           C  
HETATM   25  H1  UNL     1      -3.164  -2.724  -2.345  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.707  -3.509  -1.709  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.287  -3.313  -0.662  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.772  -2.001  -1.038  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.252   0.810  -0.052  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.140  -2.754  -0.120  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.079  -2.198  -1.797  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.691  -2.309  -0.998  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.026   1.169   0.274  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.055  -1.151  -0.310  1.00  0.00           H  
HETATM   35  H11 UNL     1       3.297   1.711   0.666  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.330  -1.223   0.870  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.339  -0.749  -0.848  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.936  -1.645  -0.118  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.518   2.353   1.084  1.00  0.00           H  
HETATM   40  H16 UNL     1       7.733   0.202   0.573  1.00  0.00           H  
HETATM   41  H17 UNL     1       7.780   3.075   1.535  1.00  0.00           H  
HETATM   42  H18 UNL     1      10.274   2.594   1.606  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.336   1.401   1.660  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.835   2.140   1.115  1.00  0.00           H  
HETATM   45  H21 UNL     1      -2.873   0.394   1.619  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.008   2.285  -1.938  1.00  0.00           H  
HETATM   47  H23 UNL     1      -2.655   2.563  -0.737  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.500   1.256  -1.976  1.00  0.00           H  
HETATM   49  H25 UNL     1      -5.590   1.866   0.266  1.00  0.00           H  
HETATM   50  H26 UNL     1      -5.554   1.324  -1.489  1.00  0.00           H  
HETATM   51  H27 UNL     1      -7.201   0.075  -0.238  1.00  0.00           H  
HETATM   52  H28 UNL     1      -6.270  -0.130   1.896  1.00  0.00           H  
HETATM   53  H29 UNL     1      -6.121  -0.866  -2.098  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.314  -2.151  -0.856  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3   24
CONECT    3    4   18
CONECT    4    5    5   28
CONECT    5    6   29
CONECT    6    7    8    8
CONECT    7   30   31   32
CONECT    8    9   33
CONECT    9   10   10   34
CONECT   10   11   35
CONECT   11   12   13   13
CONECT   12   36   37   38
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   18   19   20   21
CONECT   19   43   44   45
CONECT   20   46   47   48
CONECT   21   22   49   50
CONECT   22   23   24   51
CONECT   23   52
CONECT   24   53   54
END

HMDB0302024
     RDKit          3D
Apo-14'-zeaxanthinal
 54 54  0  0  0  0  0  0  0  0999 V2000
   -3.8728   -2.8467   -1.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -1.4892   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.5563   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -0.9694   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.1948   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -0.6763   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -2.0385   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120    0.1417   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -0.1764   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    0.7064    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499    0.4447    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.8454    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054    1.3948    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.1596    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605    2.1063    1.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5876    1.8295    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0433    0.7176    0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275    0.7995   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    1.1843    1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971    1.8000   -1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168    1.0476   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -0.1531   -0.0964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9078   -0.6579    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785   -1.2220   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -2.7242   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070   -3.5092   -1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -3.3129   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -2.0011   -1.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520    0.8104   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -2.7544   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0793   -2.1980   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -2.3088   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264    1.1686    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546   -1.1510   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972    1.7106    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -1.2230    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3389   -0.7488   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -1.6454   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    2.3532    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    0.2015    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7799    3.0752    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2739    2.5943    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    1.4014    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.1400    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8726    0.3940    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.2847   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    2.5625   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.2565   -1.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903    1.8665    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539    1.3236   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2007    0.0747   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2695   -0.1297    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1211   -0.8659   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -2.1513   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  3 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24  2  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  1
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₂

Average Molecular Weight

326.4724

Monoisotopic Molecular Weight

326.224580204

IUPAC Name

(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal

Traditional Name

(2E,4E,6E,8E,10E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-5,9-dimethylundeca-2,4,6,8,10-pentaenal

CAS Registry Number

Not Available

SMILES

O=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C22H30O2/c1-17(9-6-7-14-23)10-8-11-18(2)12-13-21-19(3)15-20(24)16-22(21,4)5/h6-14,20,24H,15-16H2,1-5H3/b7-6+,10-8+,13-12+,17-9+,18-11+/t20-/m1/s1

InChI Key

BCNPTKKIVMTZFO-UWYNECTCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Enal
Alpha,beta-unsaturated aldehyde
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302024)

Food

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

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
logP	5.86	ALOGPS
logP	4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.85 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	187.653	32859911
AllCCS	[M+H-H2O]+	184.663	32859911
AllCCS	[M+Na]+	191.219	32859911
AllCCS	[M+NH4]+	190.423	32859911
AllCCS	[M-H]-	186.713	32859911
AllCCS	[M+Na-2H]-	187.545	32859911
AllCCS	[M+HCOO]-	188.615	32859911
DeepCCS	[M+H]+	193.294	30932474
DeepCCS	[M-H]-	190.936	30932474
DeepCCS	[M-2H]-	225.126	30932474
DeepCCS	[M+Na]+	200.164	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	24.1507 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3415.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	684.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	267.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	418.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1003.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	848.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2033.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	708.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1673.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	789.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	697.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Positive-QTOF	splash10-0a6r-0439000000-c108fafa3e1c70cbaaa2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Positive-QTOF	splash10-05fr-1921000000-db000d89305b799b7d11	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Positive-QTOF	splash10-0zfr-9860000000-f70a3aec2316ede83901	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Negative-QTOF	splash10-004i-0009000000-69ca990de061149bf231	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Negative-QTOF	splash10-056r-0029000000-2b08581b3a0f6e847cf9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Negative-QTOF	splash10-052f-7694000000-e3864fbe1c0094e9aeae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Positive-QTOF	splash10-004i-0394000000-74feee003d0410397f96	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Positive-QTOF	splash10-053r-0890000000-71844e9297ee1ca3c715	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Positive-QTOF	splash10-066u-2900000000-f75dd0fc65f44899d38e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 10V, Negative-QTOF	splash10-004i-0019000000-4e7bcdc20f646ce381f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 20V, Negative-QTOF	splash10-056r-2294000000-49c1b05330b7a737b3e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-14'-zeaxanthinal 40V, Negative-QTOF	splash10-05o0-2940000000-6aae00d0612f973f3bb5	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001760

KNApSAcK ID

Not Available

Chemspider ID

59696244

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101716226

PDB ID

QVM

ChEBI ID

143060

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

Not Available

Showing metabocard for Apo-14'-zeaxanthinal (HMDB0302024)

MOL for HMDB0302024 (Apo-14'-zeaxanthinal)

3D MOL for HMDB0302024 (Apo-14'-zeaxanthinal)

3D SDF for HMDB0302024 (Apo-14'-zeaxanthinal)

3D-SDF for HMDB0302024 (Apo-14'-zeaxanthinal)

PDB for HMDB0302024 (Apo-14'-zeaxanthinal)

3D PDB for HMDB0302024 (Apo-14'-zeaxanthinal)

SMILES for HMDB0302024 (Apo-14'-zeaxanthinal)

INCHI for HMDB0302024 (Apo-14'-zeaxanthinal)

Structure for HMDB0302024 (Apo-14'-zeaxanthinal)

3D Structure for HMDB0302024 (Apo-14'-zeaxanthinal)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra