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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:53:16 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034953

Secondary Accession Numbers

HMDB34953

Metabolite Identification

Common Name

Apo-12'-violaxanthal

Description

Apo-12'-violaxanthal belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Apo-12'-violaxanthal.

Structure

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


  Mrv0541 05061308092D          

 28 29  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -2.6961    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    1.4289    1.6500    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
   -3.5211    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
M  END

HMDB0034953
     RDKit          3D
Apo-12'-violaxanthal
 62 63  0  0  0  0  0  0  0  0999 V2000
    9.7128   -2.5554    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -1.4414    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.3287    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    0.6735    1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193   -1.4997    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -0.5092    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   -0.6335    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.3785    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2581    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.9538   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.3287    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    1.3836    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.4872    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    2.5307    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    3.7510    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    1.4736    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    1.5144    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    0.4413   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    1.0410   -1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.0118   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.5612   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -1.2426   -2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -1.8391   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -1.2688   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -1.7969   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473   -0.3738    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.3698    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922    0.3356    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -2.6802   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7596   -2.2397    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133   -3.4396    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861   -0.3342    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -2.3909   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.3999    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.5108   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.2644    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.8557    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9334   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -1.0092   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.1822    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.5613    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    3.3199    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    3.4890    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    4.5796    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    4.0899    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.5892   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    2.4061    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    1.6417   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.5888   -3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -0.0239   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.0228   -3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -1.9753   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -2.9162   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643   -1.7952   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -2.2408    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -2.3329    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.9955    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.9095    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.6592    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -0.3494    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260    0.6205   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    1.2063    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 20 18  1  0
 26 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END


  Mrv0541 05061308092D          

 28 29  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
   -2.6961    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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
    1.4289    1.6500    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
   -3.5211    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034953

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

> <INCHI_KEY>
CAXVJDRXJFKYQP-RXCALXPUSA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.5357

> <EXACT_MASS>
382.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.13545189316062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
4.372423300000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
122.2173

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034953
     RDKit          3D
Apo-12'-violaxanthal
 62 63  0  0  0  0  0  0  0  0999 V2000
    9.7128   -2.5554    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -1.4414    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.3287    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    0.6735    1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193   -1.4997    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -0.5092    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   -0.6335    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.3785    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2581    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.9538   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.3287    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    1.3836    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.4872    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    2.5307    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    3.7510    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    1.4736    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    1.5144    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    0.4413   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    1.0410   -1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.0118   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.5612   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3385   -1.2426   -2.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -1.8391   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802   -1.2688   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1073   -1.7969   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473   -0.3738    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -0.3698    1.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922    0.3356    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133   -2.6802   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7596   -2.2397    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133   -3.4396    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861   -0.3342    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -2.3909   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.3999    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.5108   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.2644    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.8557    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9334   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -1.0092   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.1822    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.5613    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    3.3199    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    3.4890    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    4.5796    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    4.0899    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.5892   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    2.4061    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    1.6417   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.5888   -3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -0.0239   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.0228   -3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -1.9753   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -2.9162   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643   -1.7952   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -2.2408    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -2.3329    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.9955    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.9095    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.6592    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -0.3494    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260    0.6205   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    1.2063    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 20 18  1  0
 26 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.953   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.033   6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.946  -0.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.056   2.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413   4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.953   4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357   2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.723   5.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.357   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.357  -2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.033   4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.413   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.897  -2.461   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.263   5.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.573   4.207   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   23                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9   12   13                                                       
CONECT   10    7   19                                                       
CONECT   11    8   21                                                       
CONECT   12    9   19                                                       
CONECT   13    9   20                                                       
CONECT   14   15   20                                                       
CONECT   15   14   25                                                       
CONECT   16   22   23                                                       
CONECT   17   22   24                                                       
CONECT   18   21   26                                                       
CONECT   19    1   10   12                                                  
CONECT   20    2   13   14                                                  
CONECT   21    3   11   18                                                  
CONECT   22   16   17   27                                                  
CONECT   23    4    5   16   25                                             
CONECT   24    6   17   25   28                                             
CONECT   25   15   23   24   28                                             
CONECT   26   18                                                            
CONECT   27   22                                                            
CONECT   28   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0034953
HETATM    1  C1  UNL     1       9.713  -2.555   0.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.793  -1.441   0.460  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.397  -0.329   1.148  1.00  0.00           C  
HETATM    4  O1  UNL     1       8.829   0.673   1.592  1.00  0.00           O  
HETATM    5  C4  UNL     1       7.519  -1.500   0.227  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.572  -0.509   0.603  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.263  -0.634   0.330  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.309   0.379   0.716  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.000   0.258   0.447  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.572  -0.954  -0.262  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.123   1.329   0.874  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.818   1.384   0.696  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.002   2.487   1.150  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.290   2.531   0.969  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.001   3.751   1.502  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.001   1.474   0.300  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.332   1.514   0.113  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.084   0.441  -0.571  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.833   1.041  -1.707  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.773   0.012  -1.826  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.580   0.561  -2.585  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.339  -1.243  -2.381  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.440  -1.839  -1.541  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.680  -1.269  -1.827  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.107  -1.797  -0.069  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.947  -0.374   0.344  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.329  -0.370   1.748  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.292   0.336   0.500  1.00  0.00           C  
HETATM   29  H1  UNL     1       9.513  -2.680  -1.083  1.00  0.00           H  
HETATM   30  H2  UNL     1      10.760  -2.240   0.151  1.00  0.00           H  
HETATM   31  H3  UNL     1       9.413  -3.440   0.588  1.00  0.00           H  
HETATM   32  H4  UNL     1      10.486  -0.334   1.317  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.141  -2.391  -0.306  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.805   0.400   1.122  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.943  -1.511  -0.188  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.655   1.264   1.240  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.994  -1.856   0.232  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.988  -0.933  -1.294  1.00  0.00           H  
HETATM   39  H11 UNL     1       1.477  -1.009  -0.268  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.551   2.182   1.392  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.369   0.561   0.189  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.530   3.320   1.673  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.544   3.489   2.411  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.283   4.580   1.622  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.698   4.090   0.683  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.540   0.589  -0.094  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.820   2.406   0.507  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.427   1.642  -2.295  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.856   0.589  -3.654  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.676  -0.024  -2.433  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.778  -1.023  -3.385  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.525  -1.975  -2.571  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.516  -2.916  -1.822  1.00  0.00           H  
HETATM   54  H26 UNL     1      -7.364  -1.795  -1.339  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.969  -2.241   0.469  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.170  -2.333   0.088  1.00  0.00           H  
HETATM   57  H29 UNL     1      -3.397  -0.996   1.731  1.00  0.00           H  
HETATM   58  H30 UNL     1      -5.020  -0.910   2.440  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.106   0.659   2.087  1.00  0.00           H  
HETATM   60  H32 UNL     1      -6.987  -0.349   1.024  1.00  0.00           H  
HETATM   61  H33 UNL     1      -6.726   0.620  -0.457  1.00  0.00           H  
HETATM   62  H34 UNL     1      -6.098   1.206   1.161  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    5    5
CONECT    3    4    4   32
CONECT    5    6   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   11
CONECT   10   37   38   39
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   14   42
CONECT   14   15   16
CONECT   15   43   44   45
CONECT   16   17   17   46
CONECT   17   18   47
CONECT   18   19   20   26
CONECT   19   20
CONECT   20   21   22
CONECT   21   48   49   50
CONECT   22   23   51   52
CONECT   23   24   25   53
CONECT   24   54
CONECT   25   26   55   56
CONECT   26   27   28
CONECT   27   57   58   59
CONECT   28   60   61   62
END

HMDB0034953
     RDKit          3D
Apo-12'-violaxanthal
 62 63  0  0  0  0  0  0  0  0999 V2000
    9.7128   -2.5554    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933   -1.4414    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -0.3287    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    0.6735    1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193   -1.4997    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722   -0.5092    0.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626   -0.6335    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    0.3785    0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.2581    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.9538   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.3287    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176    1.3836    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.4872    1.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    2.5307    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    3.7510    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    1.4736    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    1.5144    0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    0.4413   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8334    1.0410   -1.7069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.0118   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5803    0.5612   -2.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6802   -1.2688   -1.8266 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5133   -2.6802   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7596   -2.2397    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4133   -3.4396    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861   -0.3342    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1414   -2.3909   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    0.3999    1.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432   -1.5108   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.2644    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -1.8557    0.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -0.9334   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -1.0092   -0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.1822    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    0.5613    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    3.3199    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    3.4890    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2834    4.5796    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984    4.0899    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.5892   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202    2.4061    0.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272    1.6417   -2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.5888   -3.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -0.0239   -2.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7775   -1.0228   -3.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -1.9753   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162   -2.9162   -1.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3643   -1.7952   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693   -2.2408    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -2.3329    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971   -0.9955    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -0.9095    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    0.6592    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9874   -0.3494    1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260    0.6205   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0981    1.2063    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,6-Epoxy-5,6-dihydro-3b-hydroxy-12'-apo-b-caroten-12'-al	HMDB

Chemical Formula

C₂₅H₃₄O₃

Average Molecular Weight

382.5357

Monoisotopic Molecular Weight

382.250794954

IUPAC Name

(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

Traditional Name

(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

CAS Registry Number

Not Available

SMILES

C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C

InChI Identifier

InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

InChI Key

CAXVJDRXJFKYQP-RXCALXPUSA-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
Oxepane
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Secondary alcohol
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aldehyde
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034953)
Cell membrane (HMDB: HMDB0034953)

Cellular substructure

Extracellular (HMDB: HMDB0034953)
Membrane (HMDB: HMDB0034953)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034953)

Source

Endogenous

Endogenous (HMDB: HMDB0034953)

Plant

Plant (HMDB: HMDB0034953)

Animal

Animal (HMDB: HMDB0034953)

Exogenous

Food

Food (HMDB: HMDB0034953)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034953)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034953)

Cellular process

Cell signaling (HMDB: HMDB0034953)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034953)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034953)

Nutrient

Nutrient (HMDB: HMDB0034953)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034953)

Emulsifier (HMDB: HMDB0034953)

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	0.0034 g/L	ALOGPS
logP	5.84	ALOGPS
logP	4.37	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	122.22 m³·mol⁻¹	ChemAxon
Polarizability	46.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	196.511	31661259
DarkChem	[M-H]-	197.501	31661259
DeepCCS	[M-2H]-	231.784	30932474
DeepCCS	[M+Na]+	207.083	30932474
AllCCS	[M+H]+	201.9	32859911
AllCCS	[M+H-H2O]+	199.4	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	205.0	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	201.7	32859911
AllCCS	[M+HCOO]-	203.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Apo-12'-violaxanthal	C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	4354.7	Standard polar	33892256
Apo-12'-violaxanthal	C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	3066.0	Standard non polar	33892256
Apo-12'-violaxanthal	C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	3147.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Apo-12'-violaxanthal,1TMS,isomer #1	C/C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C	3221.2	Semi standard non polar	33892256
Apo-12'-violaxanthal,1TBDMS,isomer #1	C/C(C=O)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C	3447.1	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 - Apo-12'-violaxanthal GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-5019000000-859646253189c493ea3f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apo-12'-violaxanthal GC-MS (1 TMS) - 70eV, Positive	splash10-000i-9723800000-ae5c58f3bf540052cb74	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Apo-12'-violaxanthal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Apo-12'-violaxanthal 10V, Positive-QTOF	splash10-0159-1239000000-e8b8b333ae0c5b0acd97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 20V, Positive-QTOF	splash10-0292-1975000000-0f548ce3175265edf642	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 40V, Positive-QTOF	splash10-0aor-9710000000-554899cbb25bbbb2f6da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 10V, Negative-QTOF	splash10-001i-0009000000-1319620aeda5472d1bf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 20V, Negative-QTOF	splash10-01q9-0009000000-6904a5981f74e0925792	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 40V, Negative-QTOF	splash10-0pca-8965000000-301294cb2f70e9d24029	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 10V, Positive-QTOF	splash10-016r-0129000000-2cf095b56f4d41d41ebe	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 20V, Positive-QTOF	splash10-0159-1769000000-bdc8fec26ecee587b947	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 40V, Positive-QTOF	splash10-014i-4901000000-de9a78be90f77437144f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 10V, Negative-QTOF	splash10-0f89-0209000000-f0a239a1dd8ae4de7789	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 20V, Negative-QTOF	splash10-0udi-0109000000-984c640e5b99df56359c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Apo-12'-violaxanthal 40V, Negative-QTOF	splash10-0k9b-0649000000-4842e9b6e5868a43393d	2021-09-25	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

FDB013546

KNApSAcK ID

Not Available

Chemspider ID

35013802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751642

PDB ID

Not Available

ChEBI ID

171885

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 Apo-12'-violaxanthal (HMDB0034953)

MOL for HMDB0034953 (Apo-12'-violaxanthal)

3D MOL for HMDB0034953 (Apo-12'-violaxanthal)

3D SDF for HMDB0034953 (Apo-12'-violaxanthal)

3D-SDF for HMDB0034953 (Apo-12'-violaxanthal)

PDB for HMDB0034953 (Apo-12'-violaxanthal)

3D PDB for HMDB0034953 (Apo-12'-violaxanthal)

SMILES for HMDB0034953 (Apo-12'-violaxanthal)

INCHI for HMDB0034953 (Apo-12'-violaxanthal)

Structure for HMDB0034953 (Apo-12'-violaxanthal)

3D Structure for HMDB0034953 (Apo-12'-violaxanthal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra