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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:53:12 UTC

Update Date

2022-03-07 02:54:17 UTC

HMDB ID

HMDB0034952

Secondary Accession Numbers

HMDB34952

Metabolite Identification

Common Name

Persicaxanthin

Description

Persicaxanthin 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 significant number of articles have been published on Persicaxanthin.

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
    2.1728   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    1.1948    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  1  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

HMDB0034952
     RDKit          3D
Persicaxanthin
 64 65  0  0  0  0  0  0  0  0999 V2000
   -2.4002    0.6564   -3.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.4428   -2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -0.1383   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -0.3619   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.9600   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -1.2324   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.8603    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -1.8357   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -2.1369    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -2.7494   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -3.0593    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063   -3.6532    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -3.9489    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -4.0569   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100   -5.4522   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.8980   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    1.4832   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.9743    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    2.7799    1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    3.4735    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    4.1545    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    3.7970   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574    3.0785   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    4.0453   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.9588    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.3454    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.1233    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803    1.1613    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    0.2114   -3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    0.2674   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    1.7733   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.4501   -3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.0678   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -1.2583   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0976    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -0.5446    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.7491    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -2.1084   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -1.8786    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -3.0057   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -2.7804    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821   -3.1008    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -4.9305    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2582   -3.8863    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -3.6489   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -3.6772   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3878   -5.6940   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.7998   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.6088   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    5.2587    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879    3.9869    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    4.1352    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    3.6144   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    4.9210   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    2.8080   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693    3.6613   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    2.2087    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    1.1938   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -0.1487   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.5087    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.7020    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    1.9769    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681    0.8724    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.2590    2.8273 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  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 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
  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
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  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
    2.1728   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    1.1948    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  1  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>
HMDB0034952

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O3/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/h7-15,22,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

> <INCHI_KEY>
JQVNCYNADFKYNN-RXCALXPUSA-N

> <FORMULA>
C25H36O3

> <MOLECULAR_WEIGHT>
384.5515

> <EXACT_MASS>
384.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14069292276804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
4.058575796666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.769354672223255

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1293740386757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.029393858370816

> <JCHEM_POLAR_SURFACE_AREA>
52.99

> <JCHEM_REFRACTIVITY>
123.2002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034952
     RDKit          3D
Persicaxanthin
 64 65  0  0  0  0  0  0  0  0999 V2000
   -2.4002    0.6564   -3.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.4428   -2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -0.1383   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -0.3619   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.9600   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -1.2324   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.8603    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -1.8357   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -2.1369    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -2.7494   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -3.0593    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063   -3.6532    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -3.9489    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -4.0569   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100   -5.4522   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.8980   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    1.4832   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.9743    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    2.7799    1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    3.4735    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    4.1545    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    3.7970   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574    3.0785   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    4.0453   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.9588    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.3454    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.1233    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803    1.1613    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    0.2114   -3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    0.2674   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    1.7733   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.4501   -3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.0678   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -1.2583   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0976    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -0.5446    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.7491    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -2.1084   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -1.8786    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -3.0057   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -2.7804    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821   -3.1008    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -4.9305    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2582   -3.8863    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -3.6489   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -3.6772   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3878   -5.6940   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.7998   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.6088   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    5.2587    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879    3.9869    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    4.1352    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    3.6144   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    4.9210   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    2.8080   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693    3.6613   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    2.2087    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    1.1938   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -0.1487   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.5087    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.7020    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    1.9769    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681    0.8724    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.2590    2.8273 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  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 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
  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
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  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       4.056  -0.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.946   2.230   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    HMDB0034952
HETATM    1  C1  UNL     1      -2.400   0.656  -3.412  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.471   0.443  -2.231  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.318  -0.138  -2.400  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.599  -0.362  -1.304  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.776  -0.960  -1.486  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.761  -1.232  -0.472  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.556  -0.860   0.936  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.895  -1.836  -0.783  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.928  -2.137   0.199  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.061  -2.749  -0.147  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.100  -3.059   0.807  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.206  -3.653   0.476  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.253  -3.949   1.528  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.515  -4.057  -0.895  1.00  0.00           C  
HETATM   15  O1  UNL     1       8.710  -5.452  -0.980  1.00  0.00           O  
HETATM   16  C15 UNL     1      -1.897   0.898  -0.924  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.084   1.483  -0.803  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.567   1.974   0.549  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.682   2.780   1.066  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.745   3.473   0.695  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.421   4.155   1.829  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.363   3.797  -0.608  1.00  0.00           C  
HETATM   23  C21 UNL     1      -5.657   3.078  -0.709  1.00  0.00           C  
HETATM   24  O3  UNL     1      -6.680   4.045  -0.518  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.962   1.959   0.193  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.816   1.345   0.954  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.740  -0.123   0.462  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.080   1.161   2.411  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.363   0.211  -3.118  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.967   0.267  -4.335  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.514   1.773  -3.469  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.083  -0.450  -3.430  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.403  -0.068  -0.288  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.974  -1.258  -2.524  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.344  -0.098   1.215  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.558  -0.545   1.219  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.837  -1.749   1.581  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.035  -2.108  -1.820  1.00  0.00           H  
HETATM   39  H11 UNL     1       4.824  -1.879   1.241  1.00  0.00           H  
HETATM   40  H12 UNL     1       6.162  -3.006  -1.177  1.00  0.00           H  
HETATM   41  H13 UNL     1       6.956  -2.780   1.878  1.00  0.00           H  
HETATM   42  H14 UNL     1       9.182  -3.101   2.241  1.00  0.00           H  
HETATM   43  H15 UNL     1       9.062  -4.930   1.992  1.00  0.00           H  
HETATM   44  H16 UNL     1      10.258  -3.886   1.057  1.00  0.00           H  
HETATM   45  H17 UNL     1       9.554  -3.649  -1.134  1.00  0.00           H  
HETATM   46  H18 UNL     1       7.886  -3.677  -1.681  1.00  0.00           H  
HETATM   47  H19 UNL     1       9.388  -5.694  -0.318  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.326   0.800  -0.036  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.712   1.609  -1.667  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.351   5.259   1.556  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.488   3.987   1.954  1.00  0.00           H  
HETATM   52  H24 UNL     1      -3.846   4.135   2.803  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.642   3.614  -1.426  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.507   4.921  -0.628  1.00  0.00           H  
HETATM   55  H27 UNL     1      -5.783   2.808  -1.803  1.00  0.00           H  
HETATM   56  H28 UNL     1      -7.469   3.661  -0.097  1.00  0.00           H  
HETATM   57  H29 UNL     1      -6.742   2.209   0.977  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.524   1.194  -0.430  1.00  0.00           H  
HETATM   59  H31 UNL     1      -4.674  -0.149  -0.643  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.771  -0.509   0.852  1.00  0.00           H  
HETATM   61  H33 UNL     1      -5.589  -0.702   0.842  1.00  0.00           H  
HETATM   62  H34 UNL     1      -4.836   1.977   3.066  1.00  0.00           H  
HETATM   63  H35 UNL     1      -6.168   0.872   2.513  1.00  0.00           H  
HETATM   64  H36 UNL     1      -4.540   0.259   2.827  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   16
CONECT    3    4   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    8    8
CONECT    7   35   36   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   11   40
CONECT   11   12   12   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   15   45   46
CONECT   15   47
CONECT   16   17   17   48
CONECT   17   18   49
CONECT   18   19   20   26
CONECT   19   20
CONECT   20   21   22
CONECT   21   50   51   52
CONECT   22   23   53   54
CONECT   23   24   25   55
CONECT   24   56
CONECT   25   26   57   58
CONECT   26   27   28
CONECT   27   59   60   61
CONECT   28   62   63   64
END

HMDB0034952
     RDKit          3D
Persicaxanthin
 64 65  0  0  0  0  0  0  0  0999 V2000
   -2.4002    0.6564   -3.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    0.4428   -2.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -0.1383   -2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -0.3619   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -0.9600   -1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -1.2324   -0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -0.8603    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -1.8357   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -2.1369    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612   -2.7494   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004   -3.0593    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2063   -3.6532    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -3.9489    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148   -4.0569   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7100   -5.4522   -0.9800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.8980   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    1.4832   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    1.9743    0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820    2.7799    1.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    3.4735    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209    4.1545    1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3627    3.7970   -0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6574    3.0785   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6798    4.0453   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9624    1.9588    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.3454    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7403   -0.1233    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0803    1.1613    2.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632    0.2114   -3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674    0.2674   -4.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    1.7733   -3.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -0.4501   -3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031   -0.0678   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -1.2583   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442   -0.0976    1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579   -0.5446    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.7491    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352   -2.1084   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -1.8786    1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -3.0057   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555   -2.7804    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821   -3.1008    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -4.9305    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2582   -3.8863    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5535   -3.6489   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861   -3.6772   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3878   -5.6940   -0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.7998   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.6088   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    5.2587    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4879    3.9869    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8463    4.1352    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    3.6144   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    4.9210   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    2.8080   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693    3.6613   -0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    2.2087    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5240    1.1938   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6739   -0.1487   -0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.5087    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895   -0.7020    0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    1.9769    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1681    0.8724    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5400    0.2590    2.8273 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  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 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
  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
 10 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 28 63  1  0
 28 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-12'-apo-beta,psi-carotene-3,12'-diol	HMDB
5,6-Epoxy-5,6-dihydro-12'-apo-b-carotene-3,12'-diol	HMDB

Chemical Formula

C₂₅H₃₆O₃

Average Molecular Weight

384.5515

Monoisotopic Molecular Weight

384.266445018

IUPAC Name

6-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

Traditional Name

6-[(1E,3Z,5E,7E,9E,11Z)-13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaen-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

CAS Registry Number

80952-82-5

SMILES

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

InChI Identifier

InChI=1S/C25H36O3/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/h7-15,22,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

InChI Key

JQVNCYNADFKYNN-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
Long chain fatty alcohol
Fatty alcohol
Oxepane
Fatty acyl
Cyclic alcohol
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034952)
Cell membrane (HMDB: HMDB0034952)

Cellular substructure

Extracellular (HMDB: HMDB0034952)
Membrane (HMDB: HMDB0034952)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034952)

Source

Endogenous

Endogenous (HMDB: HMDB0034952)

Plant

Plant (HMDB: HMDB0034952)

Animal

Animal (HMDB: HMDB0034952)

Exogenous

Food

Food (HMDB: HMDB0034952)

Fruit

Drupe

European plum (FooDB: FOOD00147)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034952)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034952)

Cellular process

Cell signaling (HMDB: HMDB0034952)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034952)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034952)

Nutrient

Nutrient (HMDB: HMDB0034952)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034952)

Emulsifier (HMDB: HMDB0034952)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	92 °C	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	0.0067 g/L	ALOGPS
logP	5.69	ALOGPS
logP	4.06	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	123.2 m³·mol⁻¹	ChemAxon
Polarizability	47.14 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]+	199.858	31661259
DarkChem	[M-H]-	197.268	31661259
DeepCCS	[M-2H]-	235.119	30932474
DeepCCS	[M+Na]+	210.354	30932474
AllCCS	[M+H]+	201.8	32859911
AllCCS	[M+H-H2O]+	199.3	32859911
AllCCS	[M+NH4]+	204.1	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	201.6	32859911
AllCCS	[M+Na-2H]-	203.1	32859911
AllCCS	[M+HCOO]-	204.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Persicaxanthin	C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	4305.5	Standard polar	33892256
Persicaxanthin	C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	3071.6	Standard non polar	33892256
Persicaxanthin	C\C(CO)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C	3165.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Persicaxanthin,1TMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO[Si](C)(C)C)/C=C/C12OC1(C)CC(O)CC2(C)C	3226.9	Semi standard non polar	33892256
Persicaxanthin,1TMS,isomer #2	CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO)/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C	3172.2	Semi standard non polar	33892256
Persicaxanthin,2TMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO[Si](C)(C)C)/C=C/C12OC1(C)CC(O[Si](C)(C)C)CC2(C)C	3189.4	Semi standard non polar	33892256
Persicaxanthin,1TBDMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO[Si](C)(C)C(C)(C)C)/C=C/C12OC1(C)CC(O)CC2(C)C	3446.2	Semi standard non polar	33892256
Persicaxanthin,1TBDMS,isomer #2	CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO)/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C	3401.2	Semi standard non polar	33892256
Persicaxanthin,2TBDMS,isomer #1	CC(=C/C=C/C(C)=C/C=C/C=C(/C)CO[Si](C)(C)C(C)(C)C)/C=C/C12OC1(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C	3657.6	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 - Persicaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-5019000000-a8f7548000b3052bbc18	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persicaxanthin GC-MS (2 TMS) - 70eV, Positive	splash10-03fr-7922470000-02386afbedab74c843d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persicaxanthin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Persicaxanthin 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 - Persicaxanthin 10V, Positive-QTOF	splash10-014i-0129000000-3fece09752ccf7158c35	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 20V, Positive-QTOF	splash10-014j-3967000000-4103eddf58dfb8987d09	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 40V, Positive-QTOF	splash10-0ap0-8910000000-c65398da6a931b189830	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 10V, Negative-QTOF	splash10-001i-0009000000-7a2e19750f5aa5966bc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 20V, Negative-QTOF	splash10-00lr-0009000000-9a2b52f033643cd5f705	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 40V, Negative-QTOF	splash10-001a-5956000000-f5e1ce882d2398b1b92b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 10V, Positive-QTOF	splash10-014i-0229000000-e5933bb1b8284af6ac35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 20V, Positive-QTOF	splash10-014i-1669000000-94ac93ee31ba73dd2fa6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 40V, Positive-QTOF	splash10-0159-3901000000-07dd8565b71ae1e557a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 10V, Negative-QTOF	splash10-014i-0009000000-9d6e3e6683f5c9e04b14	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 20V, Negative-QTOF	splash10-0ue9-0109000000-87ae7ea7a9dee1d3f354	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Persicaxanthin 40V, Negative-QTOF	splash10-000b-0449000000-06a60ac9a4eb498c2579	2021-09-22	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

FDB013545

KNApSAcK ID

C00023130

Chemspider ID

35013801

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751641

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 Persicaxanthin (HMDB0034952)

MOL for HMDB0034952 (Persicaxanthin)

3D MOL for HMDB0034952 (Persicaxanthin)

3D SDF for HMDB0034952 (Persicaxanthin)

3D-SDF for HMDB0034952 (Persicaxanthin)

PDB for HMDB0034952 (Persicaxanthin)

3D PDB for HMDB0034952 (Persicaxanthin)

SMILES for HMDB0034952 (Persicaxanthin)

INCHI for HMDB0034952 (Persicaxanthin)

Structure for HMDB0034952 (Persicaxanthin)

3D Structure for HMDB0034952 (Persicaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra