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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:22:54 UTC

Update Date

2022-03-07 02:56:02 UTC

HMDB ID

HMDB0039029

Secondary Accession Numbers

HMDB39029

Metabolite Identification

Common Name

Pyranomammea B

Description

Pyranomammea B belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Pyranomammea B has been detected, but not quantified in, fruits. This could make pyranomammea b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pyranomammea B.

Structure

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


  Mrv0541 05061310482D          

 28 30  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END

HMDB0039029
     RDKit          3D
Pyranomammea B
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.7201    0.3090    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    0.5376   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.0219   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.6556   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.7691    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.3607    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    3.3795    2.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    1.9325    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.8805    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4599    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.1723    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    0.7758    2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    2.2832    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    2.8098    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    3.4463    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    3.0909   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.6221   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -1.2651   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.8513   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.5131   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    0.2539   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.4367   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -3.2607   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -4.4430   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -2.5074   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -3.0174    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.8759   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.0984   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.5344    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    1.1842    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    0.0343    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0061   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    1.5896   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    0.0938   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.1023   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.1566    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.9287    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.0871    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    3.2101    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    3.7078    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.2576    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    3.9608    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3126   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.0409   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    3.7300   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -2.2888   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -3.0952   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.0451   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -3.4922    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -4.4044   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -2.5856    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -4.1187    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.8225    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -2.2032   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -2.8707   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -3.9407   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 21  4  1  0
 21  9  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END


  Mrv0541 05061310482D          

 28 30  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 16 12  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  2  0  0  0  0
 25 18  2  0  0  0  0
 26 19  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 20  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039029

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3

> <INCHI_KEY>
IWAUBOJXTGEZNN-UHFFFAOYSA-N

> <FORMULA>
C22H28O6

> <MOLECULAR_WEIGHT>
388.4541

> <EXACT_MASS>
388.188588628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46844107543953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.863098529333332

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.841085838878161

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.167073148064533

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3398278742188605

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
106.01099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-6H,7H-pyrano[3,2-g]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039029
     RDKit          3D
Pyranomammea B
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.7201    0.3090    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    0.5376   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.0219   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.6556   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.7691    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.3607    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    3.3795    2.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    1.9325    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.8805    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4599    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.1723    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    0.7758    2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    2.2832    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    2.8098    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    3.4463    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    3.0909   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.6221   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -1.2651   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.8513   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.5131   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    0.2539   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.4367   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -3.2607   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -4.4430   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -2.5074   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -3.0174    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.8759   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.0984   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.5344    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    1.1842    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    0.0343    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0061   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    1.5896   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    0.0938   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.1023   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.1566    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.9287    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.0871    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    3.2101    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    3.7078    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.2576    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    3.9608    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3126   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.0409   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    3.7300   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -2.2888   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -3.0952   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.0451   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -3.4922    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -4.4044   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -2.5856    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -4.1187    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.8225    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -2.2032   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -2.8707   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -3.9407   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 21  4  1  0
 21  9  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.186   0.267   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.196  -1.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   11                                                            
CONECT    4   22                                                            
CONECT    5   22                                                            
CONECT    6    1    8                                                       
CONECT    7    2   11                                                       
CONECT    8    6   12                                                       
CONECT    9   12   15                                                       
CONECT   10   13   14                                                       
CONECT   11    3    7   18                                                  
CONECT   12    8    9   16                                                  
CONECT   13   10   19   20                                                  
CONECT   14   10   22   23                                                  
CONECT   15    9   24   27                                                  
CONECT   16   12   19   21                                                  
CONECT   17   18   20   21                                                  
CONECT   18   11   17   25                                                  
CONECT   19   13   16   26                                                  
CONECT   20   13   17   28                                                  
CONECT   21   16   17   27                                                  
CONECT   22    4    5   14   28                                             
CONECT   23   14                                                            
CONECT   24   15                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27   15   21                                                       
CONECT   28   20   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0039029
HETATM    1  C1  UNL     1       5.720   0.309   0.811  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.341   0.538  -0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.959  -0.022  -0.966  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.900   0.656  -0.174  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.194   1.769   0.617  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.178   2.361   1.337  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.491   3.379   2.051  1.00  0.00           O  
HETATM    8  O2  UNL     1       0.943   1.932   1.319  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.614   0.880   0.583  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.722   0.460   0.595  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.685   1.172   1.382  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.820   0.776   2.596  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.524   2.283   0.966  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.393   2.810   2.089  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.838   3.446   0.319  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.122   3.091  -0.957  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.077  -0.622  -0.158  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.115  -1.265  -0.906  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.200  -0.851  -0.919  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.146  -1.513  -1.683  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.588   0.254  -0.154  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.610  -2.437  -1.694  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.464  -3.261  -0.734  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.867  -4.443  -1.344  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.637  -2.507  -0.197  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.868  -3.017   1.231  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.858  -2.876  -1.005  1.00  0.00           C  
HETATM   28  O6  UNL     1      -2.411  -1.098  -0.187  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.479  -0.534   0.842  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.295   1.184   1.171  1.00  0.00           H  
HETATM   31  H3  UNL     1       4.874   0.034   1.465  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.054   0.006  -1.305  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.359   1.590  -0.925  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.853   0.094  -2.052  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.062  -1.102  -0.640  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.191   2.157   0.646  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.285   1.929   0.186  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.135   2.087   2.425  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.766   3.210   2.908  1.00  0.00           H  
HETATM   40  H12 UNL     1      -3.935   3.708   1.675  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.585   4.258   0.077  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.141   3.961   1.044  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.036   3.313  -0.816  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.248   2.041  -1.265  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.521   3.730  -1.787  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.948  -2.289  -2.246  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.159  -3.095  -2.074  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.319  -2.045  -2.466  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.779  -3.492   0.121  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.632  -4.404  -2.302  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.756  -2.586   1.693  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.940  -4.119   1.153  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.930  -2.822   1.814  1.00  0.00           H  
HETATM   54  H26 UNL     1      -4.056  -2.203  -1.849  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.749  -2.871  -0.332  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.722  -3.941  -1.358  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5    5   21
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   17
CONECT   11   12   12   13
CONECT   13   14   15   37
CONECT   14   38   39   40
CONECT   15   16   41   42
CONECT   16   43   44   45
CONECT   17   18   18   28
CONECT   18   19   22
CONECT   19   20   21   21
CONECT   20   46
CONECT   22   23   47   48
CONECT   23   24   25   49
CONECT   24   50
CONECT   25   26   27   28
CONECT   26   51   52   53
CONECT   27   54   55   56
END

HMDB0039029
     RDKit          3D
Pyranomammea B
 56 58  0  0  0  0  0  0  0  0999 V2000
    5.7201    0.3090    0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    0.5376   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -0.0219   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.6556   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943    1.7691    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    2.3607    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    3.3795    2.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9429    1.9325    1.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    0.8805    0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    0.4599    0.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    1.1723    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    0.7758    2.5957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    2.2832    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    2.8098    2.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382    3.4463    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    3.0909   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.6221   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -1.2651   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003   -0.8513   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459   -1.5131   -1.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5877    0.2539   -0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.4367   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -3.2607   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666   -4.4430   -1.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -2.5074   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -3.0174    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -2.8759   -1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.0984   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4785   -0.5344    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    1.1842    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    0.0343    1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0061   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592    1.5896   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    0.0938   -2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623   -1.1023   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    2.1566    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2854    1.9287    0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1346    2.0871    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    3.2101    2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    3.7078    1.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    4.2576    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413    3.9608    1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    3.3126   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.0409   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    3.7300   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -2.2888   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594   -3.0952   -2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.0451   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -3.4922    0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -4.4044   -2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7557   -2.5856    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -4.1187    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9298   -2.8225    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -2.2032   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489   -2.8707   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   -3.9407   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 21  4  1  0
 21  9  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 16 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Mammea b/bb cyclo e	HMDB

Chemical Formula

C₂₂H₂₈O₆

Average Molecular Weight

388.4541

Monoisotopic Molecular Weight

388.188588628

IUPAC Name

5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-2H,6H,7H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

5,7-dihydroxy-8,8-dimethyl-10-(2-methylbutanoyl)-4-propyl-6H,7H-pyrano[3,2-g]chromen-2-one

CAS Registry Number

Not Available

SMILES

CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC

InChI Identifier

InChI=1S/C22H28O6/c1-6-8-12-9-15(24)27-21-16(12)19(26)13-10-14(23)22(4,5)28-20(13)17(21)18(25)11(3)7-2/h9,11,14,23,26H,6-8,10H2,1-5H3

InChI Key

IWAUBOJXTGEZNN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Butyrophenone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Ether
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039029)

Cellular substructure

Membrane (HMDB: HMDB0039029)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039029)

Source

Exogenous

Food

Food (HMDB: HMDB0039029)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039029)

Not Available

Nutrient (HMDB: HMDB0039029)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	213 - 217 °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	0.027 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.86	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	106.01 m³·mol⁻¹	ChemAxon
Polarizability	42.47 Å³	ChemAxon
Number of Rings	3	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]+	187.219	31661259
DarkChem	[M-H]-	188.673	31661259
DeepCCS	[M+H]+	192.97	30932474
DeepCCS	[M-H]-	190.466	30932474
DeepCCS	[M-2H]-	225.135	30932474
DeepCCS	[M+Na]+	200.131	30932474
AllCCS	[M+H]+	192.0	32859911
AllCCS	[M+H-H2O]+	189.4	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	199.2	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyranomammea B	CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC	3451.6	Standard polar	33892256
Pyranomammea B	CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC	3047.4	Standard non polar	33892256
Pyranomammea B	CCCC1=CC(=O)OC2=C1C(O)=C1CC(O)C(C)(C)OC1=C2C(=O)C(C)CC	3182.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyranomammea B,1TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O)C(C)(C)O3)C(O[Si](C)(C)C)=C12	2911.5	Semi standard non polar	33892256
Pyranomammea B,1TMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C)C(C)(C)O3)C(O)=C12	2889.5	Semi standard non polar	33892256
Pyranomammea B,2TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C)C(C)(C)O3)C(O[Si](C)(C)C)=C12	2899.2	Semi standard non polar	33892256
Pyranomammea B,1TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O)C(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C12	3132.4	Semi standard non polar	33892256
Pyranomammea B,1TBDMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O3)C(O)=C12	3121.5	Semi standard non polar	33892256
Pyranomammea B,2TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)CC)C3=C(CC(O[Si](C)(C)C(C)(C)C)C(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C12	3319.0	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 - Pyranomammea B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-1009000000-2d0a4efc67d590d72508	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranomammea B GC-MS (2 TMS) - 70eV, Positive	splash10-014i-8110390000-4cfc0190bb3cada7a126	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyranomammea B 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 - Pyranomammea B 10V, Positive-QTOF	splash10-000i-1019000000-7facc5baec22608c34f2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Positive-QTOF	splash10-0670-3029000000-0f8bea97887355324197	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Positive-QTOF	splash10-0ap3-9050000000-038b29e5b13ca74763b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 10V, Negative-QTOF	splash10-000i-0009000000-443a15e5e512689978ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Negative-QTOF	splash10-0079-9047000000-27e62dd22f8bec5b3997	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Negative-QTOF	splash10-014r-6091000000-c9a4a345df16041a9dfc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 10V, Positive-QTOF	splash10-000i-0009000000-1bd462d2f1db9df6b735	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Positive-QTOF	splash10-000i-0009000000-432f930cd05d7db8daa3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Positive-QTOF	splash10-00kr-9035000000-6f5cab4a5f5b99de8829	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 10V, Negative-QTOF	splash10-000i-0009000000-7f16ac45973a6479b3e5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 20V, Negative-QTOF	splash10-000i-0009000000-4029e9517e60896d8cca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyranomammea B 40V, Negative-QTOF	splash10-0f7a-0196000000-d67a7d9b6b6cc554ab90	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB018525

KNApSAcK ID

Not Available

Chemspider ID

35014723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752522

PDB ID

Not Available

ChEBI ID

175950

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pyranomammea B (HMDB0039029)

MOL for HMDB0039029 (Pyranomammea B)

3D MOL for HMDB0039029 (Pyranomammea B)

3D SDF for HMDB0039029 (Pyranomammea B)

3D-SDF for HMDB0039029 (Pyranomammea B)

PDB for HMDB0039029 (Pyranomammea B)

3D PDB for HMDB0039029 (Pyranomammea B)

SMILES for HMDB0039029 (Pyranomammea B)

INCHI for HMDB0039029 (Pyranomammea B)

Structure for HMDB0039029 (Pyranomammea B)

3D Structure for HMDB0039029 (Pyranomammea B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra