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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:53:21 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034096

Secondary Accession Numbers

HMDB34096

Metabolite Identification

Common Name

Mammea B/BD

Description

Mammea B/BD belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Mammea B/BD has been detected, but not quantified in, fruits. This could make mammea b/bd a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Mammea B/BD.

Structure

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


  Mrv0541 05061307342D          

 26 27  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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    2.8579   -2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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    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
    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -0.4125    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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  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 15  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0034096
     RDKit          3D
Mammea B/BD
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.0833    4.3292    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    4.1103   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    3.2672   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.9356   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.7496   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.5557   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    0.4623    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -0.4398    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.3780   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -1.5524   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.7682    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -2.6117    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -4.1104    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -4.9720    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -4.8281   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -1.4438   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -2.4588   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.2185   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.1902   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.1694    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7475    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.8965   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.6450    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.8833   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.0696   -1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.8063   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    3.4316    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    5.1716    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    4.4684    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    3.6705    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    5.1293   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    3.3614   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.8451   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    2.5901   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -4.2611    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -4.8479    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -6.0361    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.6689    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -5.4519   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -4.0940   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -5.4707   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -3.3464    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -1.1217   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.6284   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.0107    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.6521   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.6107   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.3464   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.4280    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    1.1289    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.1643    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    2.2218   -1.5425 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
 10 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 26  4  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
M  END


  Mrv0541 05061307342D          

 26 27  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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    2.8579   -2.4750    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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    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
    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    5.0013   -0.4125    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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 14  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 15  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034096

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O5/c1-6-7-13-10-15(22)26-21-16(13)19(24)14(9-8-11(2)3)20(25)17(21)18(23)12(4)5/h8,10,12,24-25H,6-7,9H2,1-5H3

> <INCHI_KEY>
FLFMHVIZGHIVEJ-UHFFFAOYSA-N

> <FORMULA>
C21H26O5

> <MOLECULAR_WEIGHT>
358.4281

> <EXACT_MASS>
358.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84871479431876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-4-propyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
5.544497550333334

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.082056875712627

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.876485194999256

> <JCHEM_PKA_STRONGEST_BASIC>
-5.19456842569462

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
102.84139999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-4-propylchromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034096
     RDKit          3D
Mammea B/BD
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.0833    4.3292    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    4.1103   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    3.2672   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.9356   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.7496   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.5557   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    0.4623    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -0.4398    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.3780   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -1.5524   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.7682    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -2.6117    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -4.1104    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -4.9720    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -4.8281   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -1.4438   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -2.4588   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.2185   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.1902   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.1694    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7475    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.8965   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.6450    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.8833   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.0696   -1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.8063   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    3.4316    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    5.1716    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    4.4684    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    3.6705    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    5.1293   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    3.3614   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.8451   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    2.5901   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -4.2611    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -4.8479    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -6.0361    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.6689    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -5.4519   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -4.0940   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -5.4707   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -3.3464    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -1.1217   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.6284   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.0107    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.6521   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.6107   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.3464   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.4280    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    1.1289    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.1643    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    2.2218   -1.5425 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
 10 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 26  4  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  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      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   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       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   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  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6    1    7                                                       
CONECT    7    6   13                                                       
CONECT    8    9   11                                                       
CONECT    9    8   14                                                       
CONECT   10   13   15                                                       
CONECT   11    2    3    8                                                  
CONECT   12    4    5   18                                                  
CONECT   13    7   10   16                                                  
CONECT   14    9   19   20                                                  
CONECT   15   10   22   26                                                  
CONECT   16   13   19   21                                                  
CONECT   17   18   20   21                                                  
CONECT   18   12   17   23                                                  
CONECT   19   14   16   24                                                  
CONECT   20   14   17   25                                                  
CONECT   21   16   17   26                                                  
CONECT   22   15                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   15   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0034096
HETATM    1  C1  UNL     1      -2.083   4.329   1.062  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.998   4.110  -0.018  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.556   3.267  -1.140  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.003   1.936  -0.757  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.368   1.750  -0.441  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.859   0.556  -0.019  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.093   0.462   0.247  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.038  -0.440   0.092  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.764  -0.378  -0.174  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.004  -1.552  -0.004  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.692  -2.768   0.420  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.962  -2.612   0.669  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.176  -4.110   0.596  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.345  -4.972   1.180  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.890  -4.828  -0.729  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.326  -1.444  -0.298  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.193  -2.459  -0.185  1.00  0.00           O  
HETATM   18  C14 UNL     1       0.891  -0.218  -0.746  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.346  -0.190  -1.054  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.176  -0.169   0.150  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.044   0.748   0.424  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.306   1.897  -0.456  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.833   0.645   1.706  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.120   0.883  -0.894  1.00  0.00           C  
HETATM   25  O5  UNL     1       0.622   2.070  -1.324  1.00  0.00           O  
HETATM   26  C21 UNL     1      -1.237   0.806  -0.600  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.156   3.432   1.709  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.809   5.172   1.714  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.079   4.468   0.597  1.00  0.00           H  
HETATM   30  H4  UNL     1      -0.166   3.670   0.548  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.763   5.129  -0.378  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.014   3.361  -2.101  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.506   3.845  -1.418  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.048   2.590  -0.538  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.383  -4.261   1.336  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.403  -4.848   2.260  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.172  -6.036   0.930  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.277  -4.669   0.667  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.718  -5.452  -1.057  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.561  -4.094  -1.506  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.007  -5.471  -0.526  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.217  -3.346   0.072  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.603  -1.122  -1.669  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.594   0.628  -1.734  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.024  -1.011   0.852  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.510   2.652  -0.264  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.311   1.611  -1.528  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.294   2.346  -0.179  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.029  -0.428   1.925  1.00  0.00           H  
HETATM   50  H24 UNL     1       5.821   1.129   1.599  1.00  0.00           H  
HETATM   51  H25 UNL     1       4.297   1.164   2.522  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.571   2.222  -1.542  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5    5   26
CONECT    5    6   34
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   26
CONECT   10   11   16
CONECT   11   12   12   13
CONECT   13   14   15   35
CONECT   14   36   37   38
CONECT   15   39   40   41
CONECT   16   17   18   18
CONECT   17   42
CONECT   18   19   24
CONECT   19   20   43   44
CONECT   20   21   21   45
CONECT   21   22   23
CONECT   22   46   47   48
CONECT   23   49   50   51
CONECT   24   25   26   26
CONECT   25   52
END

HMDB0034096
     RDKit          3D
Mammea B/BD
 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.0833    4.3292    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9981    4.1103   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    3.2672   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    1.9356   -0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677    1.7496   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.5557   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0928    0.4623    0.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -0.4398    0.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.3780   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0042   -1.5524   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924   -2.7682    0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617   -2.6117    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -4.1104    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -4.9720    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8896   -4.8281   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -1.4438   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -2.4588   -0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -0.2185   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.1902   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757   -0.1694    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.7475    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.8965   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332    0.6450    1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    0.8833   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6219    2.0696   -1.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    0.8063   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    3.4316    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    5.1716    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    4.4684    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    3.6705    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625    5.1293   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137    3.3614   -2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.8451   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    2.5901   -0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -4.2611    1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -4.8479    2.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -6.0361    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.6689    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7178   -5.4519   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -4.0940   -1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068   -5.4707   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168   -3.3464    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -1.1217   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943    0.6284   -1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -1.0107    0.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.6521   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.6107   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.3464   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.4280    1.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    1.1289    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.1643    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    2.2218   -1.5425 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
 10 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 18 24  1  0
 24 25  1  0
 24 26  2  0
 26  4  1  0
 26  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  5 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 25 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,7-Dihydroxy-7-(3-methyl-2-butenyl)-8-(2-methyl-2-oxopropyl)-3-propyl-2H-1-benzopyran-2-one	HMDB
5,7-Dihydroxy-8-(2-methyl-1-oxopropyl)-7-prenyl-3-propylcoumarin	HMDB

Chemical Formula

C₂₁H₂₆O₅

Average Molecular Weight

358.4281

Monoisotopic Molecular Weight

358.178023942

IUPAC Name

5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-4-propyl-2H-chromen-2-one

Traditional Name

5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylpropanoyl)-4-propylchromen-2-one

CAS Registry Number

98216-05-8

SMILES

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

InChI Identifier

InChI=1S/C21H26O5/c1-6-7-13-10-15(22)26-21-16(13)19(24)14(9-8-11(2)3)20(25)17(21)18(23)12(4)5/h8,10,12,24-25H,6-7,9H2,1-5H3

InChI Key

FLFMHVIZGHIVEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous acid
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034096)

Cellular substructure

Membrane (HMDB: HMDB0034096)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034096)

Source

Exogenous

Food

Food (HMDB: HMDB0034096)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0034096)

Not Available

Nutrient (HMDB: HMDB0034096)

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	0.024 g/L	ALOGPS
logP	3.98	ALOGPS
logP	5.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.88	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	102.84 m³·mol⁻¹	ChemAxon
Polarizability	39.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	184.201	31661259
DarkChem	[M-H]-	183.516	31661259
DeepCCS	[M+H]+	191.143	30932474
DeepCCS	[M-H]-	188.39	30932474
DeepCCS	[M-2H]-	223.121	30932474
DeepCCS	[M+Na]+	198.416	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	182.7	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	193.2	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mammea B/BD	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)C	3591.3	Standard polar	33892256
Mammea B/BD	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)C	2706.7	Standard non polar	33892256
Mammea B/BD	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)C(C)C	2862.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mammea B/BD,1TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	2766.6	Semi standard non polar	33892256
Mammea B/BD,1TMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)C(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C12	2724.5	Semi standard non polar	33892256
Mammea B/BD,2TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	2769.5	Semi standard non polar	33892256
Mammea B/BD,1TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	2974.3	Semi standard non polar	33892256
Mammea B/BD,1TBDMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C12	2938.7	Semi standard non polar	33892256
Mammea B/BD,2TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)C(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3179.2	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 - Mammea B/BD GC-MS (Non-derivatized) - 70eV, Positive	splash10-016u-3029000000-61e9161ce2a52d6982ee	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/BD GC-MS (2 TMS) - 70eV, Positive	splash10-000i-2010900000-a44e37f8e83f5045e4e0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/BD 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 - Mammea B/BD 10V, Positive-QTOF	splash10-0a4i-1019000000-5604c33be193bcffebf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 20V, Positive-QTOF	splash10-06dl-6029000000-7cf11a037b0814eee0b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 40V, Positive-QTOF	splash10-00xu-9050000000-0e8579a7fccab18a8761	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 10V, Negative-QTOF	splash10-0a4i-0019000000-620986991bd883d26996	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 20V, Negative-QTOF	splash10-000i-3095000000-3399bbedb9e0d1cd67ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 40V, Negative-QTOF	splash10-00rf-6291000000-938f91756c127478f902	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 10V, Positive-QTOF	splash10-0a4i-0029000000-2ba8c4c9930d2e1539da	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 20V, Positive-QTOF	splash10-0r00-0069000000-914b7c67e77db7296c69	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 40V, Positive-QTOF	splash10-0a6u-3091000000-1dce083862a563dbaa1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 10V, Negative-QTOF	splash10-0a4i-0009000000-98cabe2c8373737519ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 20V, Negative-QTOF	splash10-0a4i-0029000000-b52b360fecb3dea0dfd3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BD 40V, Negative-QTOF	splash10-0c04-1190000000-4e4c0195ec74b243c9c4	2021-09-22	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

FDB012359

KNApSAcK ID

Not Available

Chemspider ID

30777041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102383790

PDB ID

Not Available

ChEBI ID

174799

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 Mammea B/BD (HMDB0034096)

MOL for HMDB0034096 (Mammea B/BD)

3D MOL for HMDB0034096 (Mammea B/BD)

3D SDF for HMDB0034096 (Mammea B/BD)

3D-SDF for HMDB0034096 (Mammea B/BD)

PDB for HMDB0034096 (Mammea B/BD)

3D PDB for HMDB0034096 (Mammea B/BD)

SMILES for HMDB0034096 (Mammea B/BD)

INCHI for HMDB0034096 (Mammea B/BD)

Structure for HMDB0034096 (Mammea B/BD)

3D Structure for HMDB0034096 (Mammea B/BD)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra