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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:42:29 UTC

Update Date

2022-03-07 02:54:36 UTC

HMDB ID

HMDB0035696

Secondary Accession Numbers

HMDB35696

Metabolite Identification

Common Name

Pyrrhoxanthinol

Description

Pyrrhoxanthinol belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review a small amount of articles have been published on Pyrrhoxanthinol.

Structure

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

  Mrv0541 05061308392D          

 42 45  0  0  0  0            999 V2000
   -2.9432   -1.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0740    1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    0.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9372   -0.2195    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
   -2.1033   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2634   -4.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -1.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483    0.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932    3.6410    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
   -0.3561   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.2116    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
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  3  0  0  0  0
 18 17  2  0  0  0  0
 25  1  1  0  0  0  0
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 40 33  2  0  0  0  0
 41 31  1  0  0  0  0
 41 33  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  1  0  0  0  0
M  END

HMDB0035696
     RDKit          3D
Pyrrhoxanthinol
 88 91  0  0  0  0  0  0  0  0999 V2000
    5.0015   -1.2114    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -1.0253    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8780    0.3718   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.6920   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 05061308392D          

 42 45  0  0  0  0            999 V2000
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    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
   -2.2758   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -3.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.5151    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
   -2.7070    2.8205    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
    0.7389   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    1.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    1.6645    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
   -2.7932    3.6410    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
   -0.3561   -0.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.2116    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
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  3  0  0  0  0
 18 17  2  0  0  0  0
 25  1  1  0  0  0  0
 25 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  2  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32 16  1  0  0  0  0
 32 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34  4  1  0  0  0  0
 34  5  1  0  0  0  0
 34 22  1  0  0  0  0
 34 32  1  0  0  0  0
 35  6  1  0  0  0  0
 35  7  1  0  0  0  0
 35 23  1  0  0  0  0
 36  8  1  0  0  0  0
 36 24  1  0  0  0  0
 37 18  1  0  0  0  0
 37 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 33  2  0  0  0  0
 41 31  1  0  0  0  0
 41 33  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035696

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-

> <INCHI_KEY>
JPHOIGCQEIPBBI-IEMCOIITSA-N

> <FORMULA>
C37H46O5

> <MOLECULAR_WEIGHT>
570.7581

> <EXACT_MASS>
570.334524582

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
68.72046977135284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
5.868454998333334

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.722741425812504

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684030672829

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1701372898095244

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
177.40040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035696
     RDKit          3D
Pyrrhoxanthinol
 88 91  0  0  0  0  0  0  0  0999 V2000
    5.0015   -1.2114    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -1.0253    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -0.5482    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.1915   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    0.1289   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.5071   -2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    1.1210   -3.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.3718   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.6920   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    0.5750   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.8500   -5.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.7553   -5.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.4107   -4.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    0.3271   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.5650   -5.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    0.4098   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.2177   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    0.3237   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.0355   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    0.0954    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -0.2404    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789   -0.0902    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    0.5713    2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    1.2314    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779    2.3527    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369    1.4084    3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5824    0.7449    2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6125    0.9839    3.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3487   -0.7166    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445   -1.1566    2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1388   -2.2650    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.8383    3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -0.2454   -2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286   -0.5626   -2.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -0.1287   -3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -0.3639    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -1.6787    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    0.5643    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171    0.2550    2.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545   -0.7234    3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -0.0379    5.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299   -1.4110    3.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687   -0.3777    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6076   -2.1568    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861    2.2367   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    1.2020   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.7772   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -0.0041   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4884    0.2181   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    1.1099   -6.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.9391   -6.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    0.1691   -3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.0665   -6.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198    1.6145   -5.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.8812   -5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.6879   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.6079   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    0.4153    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.5837   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    3.3448    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2374    2.4112    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    2.1329    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546    0.9688    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5728    2.4804    3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8702    1.2122    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0610    1.8511    3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1455   -1.2288    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157   -1.0865    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3382   -1.8850    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0491   -2.8627    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429   -2.9251    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336   -1.8339    4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274   -2.8181    3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -1.2642    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -2.5568    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085   -1.7080    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435   -1.8127    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879    0.4286   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4779    0.3634    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    1.6426    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    0.6629    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248    1.1420    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -1.4816    4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.0110    5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -1.0569    4.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788   -2.5186    3.5000 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
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  9 10  2  0
 10 11  1  0
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 19 33  1  0
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 42 88  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      -5.494  -3.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.455  -8.867   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384   1.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.005   3.532   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.810   1.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.266  -0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.616  -0.410   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.926  -5.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.765  -6.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.680  -4.551   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.358  -7.614   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.841  -3.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.113  -6.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.409  -0.861   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.570   0.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.337  -1.347   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.512   0.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540  -6.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.299   4.360   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.524  -3.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.646   4.639   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.248  -2.393   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.294  -7.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.138   2.828   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.897  -2.461   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.053   5.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.379  -4.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.731   2.202   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.366  -2.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.485   3.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.214   6.797   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.665  -1.478   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.046  -4.128   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   34                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   25                                                       
CONECT   14   12   26                                                       
CONECT   15   16   25                                                       
CONECT   16   15   32                                                       
CONECT   17   18   28                                                       
CONECT   18   17   37                                                       
CONECT   19   26   31                                                       
CONECT   20   27   29                                                       
CONECT   21   28   31                                                       
CONECT   22   29   34                                                       
CONECT   23   30   35                                                       
CONECT   24   30   36                                                       
CONECT   25    1   13   15                                                  
CONECT   26    2   14   19                                                  
CONECT   27    3   20   32                                                  
CONECT   28   17   21   33                                                  
CONECT   29   20   22   38                                                  
CONECT   30   23   24   39                                                  
CONECT   31   19   21   41                                                  
CONECT   32   16   27   34                                                  
CONECT   33   28   40   41                                                  
CONECT   34    4    5   22   32                                             
CONECT   35    6    7   23   37                                             
CONECT   36    8   24   37   42                                             
CONECT   37   18   35   36   42                                             
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   33                                                            
CONECT   41   31   33                                                       
CONECT   42   36   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0035696
HETATM    1  C1  UNL     1       5.002  -1.211   1.557  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.439  -1.025   1.973  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.253  -0.548   1.083  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.889  -0.192  -0.246  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.559   0.129  -1.383  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.143   0.507  -2.728  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.021   1.121  -3.730  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.878   0.372  -2.986  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.295   0.692  -4.280  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.960   0.575  -4.451  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.255   0.850  -5.677  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.907   0.755  -5.618  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.332   0.411  -4.348  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.054   0.327  -4.225  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.899   0.565  -5.370  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.465   0.410  -2.795  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.717   0.218  -2.418  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.168   0.324  -1.023  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.480   0.036  -0.972  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.214   0.095   0.308  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.475  -0.240   0.462  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.079  -0.090   1.839  1.00  0.00           C  
HETATM   23  O1  UNL     1      -6.136   0.571   2.759  1.00  0.00           O  
HETATM   24  C23 UNL     1      -7.243   1.231   2.303  1.00  0.00           C  
HETATM   25  C24 UNL     1      -7.178   2.353   1.299  1.00  0.00           C  
HETATM   26  C25 UNL     1      -8.337   1.408   3.330  1.00  0.00           C  
HETATM   27  C26 UNL     1      -9.582   0.745   2.790  1.00  0.00           C  
HETATM   28  O2  UNL     1     -10.613   0.984   3.732  1.00  0.00           O  
HETATM   29  C27 UNL     1      -9.349  -0.717   2.760  1.00  0.00           C  
HETATM   30  C28 UNL     1      -7.944  -1.157   2.380  1.00  0.00           C  
HETATM   31  C29 UNL     1      -8.139  -2.265   1.369  1.00  0.00           C  
HETATM   32  C30 UNL     1      -7.298  -1.838   3.607  1.00  0.00           C  
HETATM   33  C31 UNL     1      -4.876  -0.245  -2.299  1.00  0.00           C  
HETATM   34  O3  UNL     1      -6.029  -0.563  -2.667  1.00  0.00           O  
HETATM   35  O4  UNL     1      -3.791  -0.129  -3.197  1.00  0.00           O  
HETATM   36  C32 UNL     1       8.688  -0.364   1.500  1.00  0.00           C  
HETATM   37  C33 UNL     1       9.400  -1.679   1.523  1.00  0.00           C  
HETATM   38  C34 UNL     1       9.399   0.564   0.555  1.00  0.00           C  
HETATM   39  C35 UNL     1       8.617   0.255   2.863  1.00  0.00           C  
HETATM   40  C36 UNL     1       8.054  -0.723   3.876  1.00  0.00           C  
HETATM   41  O5  UNL     1       7.871  -0.038   5.069  1.00  0.00           O  
HETATM   42  C37 UNL     1       6.830  -1.411   3.382  1.00  0.00           C  
HETATM   43  H1  UNL     1       4.369  -0.378   1.847  1.00  0.00           H  
HETATM   44  H2  UNL     1       4.962  -1.361   0.466  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.608  -2.157   2.038  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.686   2.237  -3.730  1.00  0.00           H  
HETATM   47  H5  UNL     1       8.074   1.202  -3.391  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.882   0.777  -4.764  1.00  0.00           H  
HETATM   49  H7  UNL     1       4.201  -0.004  -2.177  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.884   1.015  -5.096  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.488   0.218  -3.535  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.749   1.110  -6.589  1.00  0.00           H  
HETATM   53  H11 UNL     1       0.341   0.939  -6.493  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.819   0.169  -3.449  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.842  -0.066  -6.238  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.520   1.615  -5.787  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.933   0.881  -5.061  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.785   0.688  -2.033  1.00  0.00           H  
HETATM   59  H17 UNL     1      -2.540   0.608  -0.196  1.00  0.00           H  
HETATM   60  H18 UNL     1      -4.683   0.415   1.168  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.056  -0.584  -0.361  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.042   3.345   1.770  1.00  0.00           H  
HETATM   63  H21 UNL     1      -8.237   2.411   0.862  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.516   2.133   0.467  1.00  0.00           H  
HETATM   65  H23 UNL     1      -8.055   0.969   4.302  1.00  0.00           H  
HETATM   66  H24 UNL     1      -8.573   2.480   3.555  1.00  0.00           H  
HETATM   67  H25 UNL     1      -9.870   1.212   1.852  1.00  0.00           H  
HETATM   68  H26 UNL     1     -11.061   1.851   3.536  1.00  0.00           H  
HETATM   69  H27 UNL     1     -10.146  -1.229   2.204  1.00  0.00           H  
HETATM   70  H28 UNL     1      -9.516  -1.087   3.831  1.00  0.00           H  
HETATM   71  H29 UNL     1      -8.338  -1.885   0.349  1.00  0.00           H  
HETATM   72  H30 UNL     1      -9.049  -2.863   1.645  1.00  0.00           H  
HETATM   73  H31 UNL     1      -7.243  -2.925   1.325  1.00  0.00           H  
HETATM   74  H32 UNL     1      -8.034  -1.834   4.403  1.00  0.00           H  
HETATM   75  H33 UNL     1      -6.927  -2.818   3.271  1.00  0.00           H  
HETATM   76  H34 UNL     1      -6.381  -1.264   3.896  1.00  0.00           H  
HETATM   77  H35 UNL     1       8.725  -2.557   1.366  1.00  0.00           H  
HETATM   78  H36 UNL     1      10.109  -1.708   0.626  1.00  0.00           H  
HETATM   79  H37 UNL     1      10.043  -1.813   2.414  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.988   0.429  -0.489  1.00  0.00           H  
HETATM   81  H39 UNL     1      10.478   0.363   0.552  1.00  0.00           H  
HETATM   82  H40 UNL     1       9.247   1.643   0.793  1.00  0.00           H  
HETATM   83  H41 UNL     1       9.603   0.663   3.121  1.00  0.00           H  
HETATM   84  H42 UNL     1       7.925   1.142   2.754  1.00  0.00           H  
HETATM   85  H43 UNL     1       8.846  -1.482   4.072  1.00  0.00           H  
HETATM   86  H44 UNL     1       8.728   0.011   5.608  1.00  0.00           H  
HETATM   87  H45 UNL     1       5.989  -1.057   4.023  1.00  0.00           H  
HETATM   88  H46 UNL     1       6.879  -2.519   3.500  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   36
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   46   47   48
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   12   52
CONECT   12   13   53
CONECT   13   14   14   54
CONECT   14   15   16
CONECT   15   55   56   57
CONECT   16   17   17   58
CONECT   17   18   35
CONECT   18   19   19   59
CONECT   19   20   33
CONECT   20   21   21   60
CONECT   21   22   61
CONECT   22   23   24   30
CONECT   23   24
CONECT   24   25   26
CONECT   25   62   63   64
CONECT   26   27   65   66
CONECT   27   28   29   67
CONECT   28   68
CONECT   29   30   69   70
CONECT   30   31   32
CONECT   31   71   72   73
CONECT   32   74   75   76
CONECT   33   34   34   35
CONECT   36   37   38   39
CONECT   37   77   78   79
CONECT   38   80   81   82
CONECT   39   40   83   84
CONECT   40   41   42   85
CONECT   41   86
CONECT   42   87   88
END

HMDB0035696
     RDKit          3D
Pyrrhoxanthinol
 88 91  0  0  0  0  0  0  0  0999 V2000
    5.0015   -1.2114    1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4386   -1.0253    1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -0.5482    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8892   -0.1915   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    0.1289   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1434    0.5071   -2.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    1.1210   -3.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    0.3718   -2.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945    0.6920   -4.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    0.5750   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.8500   -5.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074    0.7553   -5.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    0.4107   -4.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    0.3271   -4.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8990    0.5650   -5.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654    0.4098   -2.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    0.2177   -2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684    0.3237   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4803    0.0355   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2144    0.0954    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752   -0.2404    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789   -0.0902    1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    0.5713    2.7585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2435    1.2314    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1779    2.3527    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369    1.4084    3.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5824    0.7449    2.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6125    0.9839    3.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3487   -0.7166    2.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9445   -1.1566    2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1388   -2.2650    1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2982   -1.8383    3.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -0.2454   -2.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286   -0.5626   -2.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -0.1287   -3.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6881   -0.3639    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997   -1.6787    1.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    0.5643    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6171    0.2550    2.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545   -0.7234    3.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -0.0379    5.0693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299   -1.4110    3.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687   -0.3777    1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -1.3606    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -2.1568    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861    2.2367   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    1.2020   -3.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.7772   -4.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -0.0041   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    1.0146   -5.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.2181   -3.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486    1.1099   -6.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.9391   -6.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8187    0.1691   -3.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.0665   -6.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198    1.6145   -5.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.8812   -5.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.6879   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    0.6079   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    0.4153    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.5837   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    3.3448    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2374    2.4112    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    2.1329    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0546    0.9688    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5728    2.4804    3.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8702    1.2122    1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0610    1.8511    3.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1455   -1.2288    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5157   -1.0865    3.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3382   -1.8850    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0491   -2.8627    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2429   -2.9251    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0336   -1.8339    4.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9274   -2.8181    3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3814   -1.2642    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -2.5568    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1085   -1.7080    0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435   -1.8127    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879    0.4286   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4779    0.3634    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    1.6426    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6027    0.6629    3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248    1.1420    2.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -1.4816    4.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284    0.0110    5.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -1.0569    4.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8788   -2.5186    3.5000 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  3  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
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
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 27 28  1  0
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 29 30  1  0
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 19 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42  2  1  0
 35 17  1  0
 24 22  1  0
 30 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  9 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 20 60  1  0
 21 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 37 77  1  0
 37 78  1  0
 37 79  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  0
 41 86  1  0
 42 87  1  0
 42 88  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₄₆O₅

Average Molecular Weight

570.7581

Monoisotopic Molecular Weight

570.334524582

IUPAC Name

(5Z)-3-[(E)-2-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}ethenyl]-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-yn-1-ylidene]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

54369-11-8

SMILES

C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1

InChI Identifier

InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-

InChI Key

JPHOIGCQEIPBBI-IEMCOIITSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Oxepane
2-furanone
Cyclic alcohol
Dihydrofuran
Enol ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Oxacycle
Dialkyl ether
Organic oxide
Alcohol
Hydrocarbon derivative
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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035696)

Source

Endogenous

Endogenous (HMDB: HMDB0035696)

Animal

Animal (HMDB: HMDB0035696)

Exogenous

Food

Food (HMDB: HMDB0035696)

Aquatic origin

Mollusk

Mollusks (FooDB: FOOD00868)

Exogenous (HMDB: HMDB0035696)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035696)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035696)

Lipid metabolism pathway (HMDB: HMDB0035696)

Cellular process

Cell signaling (HMDB: HMDB0035696)

Biochemical process

Lipid transport (HMDB: HMDB0035696)

Role

Biological role

Energy source (HMDB: HMDB0035696)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035696)

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	0.001 g/L	ALOGPS
logP	6.88	ALOGPS
logP	5.87	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.4 m³·mol⁻¹	ChemAxon
Polarizability	68.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.214	31661259
DarkChem	[M-H]-	234.551	31661259
DeepCCS	[M-2H]-	287.034	30932474
DeepCCS	[M+Na]+	261.308	30932474
AllCCS	[M+H]+	249.6	32859911
AllCCS	[M+H-H2O]+	248.0	32859911
AllCCS	[M+NH4]+	251.1	32859911
AllCCS	[M+Na]+	251.5	32859911
AllCCS	[M-H]-	235.0	32859911
AllCCS	[M+Na-2H]-	238.9	32859911
AllCCS	[M+HCOO]-	243.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrrhoxanthinol	C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1	6330.5	Standard polar	33892256
Pyrrhoxanthinol	C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1	4498.0	Standard non polar	33892256
Pyrrhoxanthinol	C\C(=C/C=C\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)\C=C1/OC(=O)C(\C=C\C23OC2(C)CC(O)CC3(C)C)=C1	4772.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrrhoxanthinol,1TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4376.5	Semi standard non polar	33892256
Pyrrhoxanthinol,1TMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O[Si](C)(C)C)CC4(C)C)C(=O)O2)C(C)(C)CC(O)C1	4425.4	Semi standard non polar	33892256
Pyrrhoxanthinol,2TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O[Si](C)(C)C)CC4(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4298.5	Semi standard non polar	33892256
Pyrrhoxanthinol,1TBDMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4615.1	Semi standard non polar	33892256
Pyrrhoxanthinol,1TBDMS,isomer #2	CC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O[Si](C)(C)C(C)(C)C)CC4(C)C)C(=O)O2)C(C)(C)CC(O)C1	4668.6	Semi standard non polar	33892256
Pyrrhoxanthinol,2TBDMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O[Si](C)(C)C(C)(C)C)CC4(C)C)C(=O)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4780.9	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 - Pyrrhoxanthinol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pdi-0000190000-93c59d653588e42ebc35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrrhoxanthinol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-3210049000-301ae758ef125604e5df	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrrhoxanthinol GC-MS ("Pyrrhoxanthinol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrrhoxanthinol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrrhoxanthinol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrrhoxanthinol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrrhoxanthinol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrrhoxanthinol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	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 - Pyrrhoxanthinol 10V, Positive-QTOF	splash10-0udi-0106290000-d12a0c6340875a126f5e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 20V, Positive-QTOF	splash10-0hhi-0719120000-ecc6b8cd37fa9c8515ec	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 40V, Positive-QTOF	splash10-0pbi-4897120000-e58043a9df679ce70fc0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 10V, Negative-QTOF	splash10-014i-0001090000-ffa2d69bb6890ab2ef28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 20V, Negative-QTOF	splash10-0v00-0122090000-9889720120244884d30f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 40V, Negative-QTOF	splash10-0pb9-2932660000-a6be079f17eb1a435682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 10V, Negative-QTOF	splash10-014i-0100090000-10deb1fdcf1ac522b68d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 20V, Negative-QTOF	splash10-014i-0442190000-c5000d477dfb8f08ca78	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 40V, Negative-QTOF	splash10-0f79-0669350000-3c320b8d1e5af845cbd0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 10V, Positive-QTOF	splash10-0uk9-0000190000-1ed77b0fe307ec06d9ec	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 20V, Positive-QTOF	splash10-0uki-0002590000-528f0a2cb84c8687fe3c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrrhoxanthinol 40V, Positive-QTOF	splash10-0532-2774910000-b9d8f8028b685719d248	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

FDB014414

KNApSAcK ID

C00023161

Chemspider ID

35013998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751849

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 Pyrrhoxanthinol (HMDB0035696)

MOL for HMDB0035696 (Pyrrhoxanthinol)

3D MOL for HMDB0035696 (Pyrrhoxanthinol)

3D SDF for HMDB0035696 (Pyrrhoxanthinol)

3D-SDF for HMDB0035696 (Pyrrhoxanthinol)

PDB for HMDB0035696 (Pyrrhoxanthinol)

3D PDB for HMDB0035696 (Pyrrhoxanthinol)

SMILES for HMDB0035696 (Pyrrhoxanthinol)

INCHI for HMDB0035696 (Pyrrhoxanthinol)

Structure for HMDB0035696 (Pyrrhoxanthinol)

3D Structure for HMDB0035696 (Pyrrhoxanthinol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra