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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:00 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030783

Secondary Accession Numbers

HMDB30783

Metabolite Identification

Common Name

Mammea B/BA

Description

Mammea B/BA, also known as mammein or ferruol b, 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. Based on a literature review a significant number of articles have been published on Mammea B/BA.

Structure

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

  Mrv0541 05061305302D          

 27 28  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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -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
    5.7158    2.4750    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
    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
    3.5724   -1.2375    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
    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
    4.2868   -1.6500    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
    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
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 22  1  0  0  0  0
M  END

HMDB0030783
     RDKit          3D
Mammea B/BA
 55 56  0  0  0  0  0  0  0  0999 V2000
   -2.0996    4.6414   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    3.3450   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.6138    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    2.1992    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.0257    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    2.6956    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    3.4788    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.5946    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7491    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.3898   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.7087   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.7554   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.2143    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -0.3055    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.4899   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.7224    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -1.2707   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -2.3900   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.9895   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -1.9856   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -3.1687   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -3.5981   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -4.8171    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -2.9251   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.1714   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4258   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    1.0625    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    5.1128   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    5.2613    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    4.3453   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    2.8164   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    3.7196   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    3.4553    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.9284    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    3.9417    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.3468    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    1.2270   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.2746    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.5114   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2400   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -0.3180   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.1919    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    1.3389    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.4249   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -3.0652   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.5619   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -2.3345   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.7467   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -4.8173    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -4.8559    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -5.7434    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -2.0333    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -2.5310   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -3.6107   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.0915   -0.4175 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
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
M  END

  Mrv0541 05061305302D          

 27 28  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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    2.8579   -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
    5.7158    2.4750    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
    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
    3.5724   -1.2375    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
    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
    4.2868   -1.6500    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
    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
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 17  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030783

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3

> <INCHI_KEY>
LYJWLIYDNZREPC-UHFFFAOYSA-N

> <FORMULA>
C22H28O5

> <MOLECULAR_WEIGHT>
372.4547

> <EXACT_MASS>
372.193674006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.622022601935484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.733099033333334

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.09188609331229

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.88442944201795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.193189744437405

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
107.41649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030783
     RDKit          3D
Mammea B/BA
 55 56  0  0  0  0  0  0  0  0999 V2000
   -2.0996    4.6414   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    3.3450   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.6138    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    2.1992    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.0257    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    2.6956    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    3.4788    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.5946    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7491    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.3898   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.7087   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.7554   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.2143    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -0.3055    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.4899   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.7224    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -1.2707   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -2.3900   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.9895   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -1.9856   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -3.1687   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -3.5981   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -4.8171    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -2.9251   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.1714   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4258   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    1.0625    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    5.1128   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    5.2613    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    4.3453   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    2.8164   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    3.7196   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    3.4553    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.9284    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    3.9417    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.3468    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    1.2270   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.2746    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.5114   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2400   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -0.3180   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.1919    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    1.3389    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.4249   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -3.0652   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.5619   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -2.3345   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.7467   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -4.8173    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -4.8559    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -5.7434    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -2.0333    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -2.5310   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -3.6107   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.0915   -0.4175 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
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  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       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   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       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -3.080   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       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.336  -0.770   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
CONECT    1    6                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   13                                                            
CONECT    6    1    7                                                       
CONECT    7    6   14                                                       
CONECT    8    9   12                                                       
CONECT    9    8   15                                                       
CONECT   10   13   16                                                       
CONECT   11   14   17                                                       
CONECT   12    2    3    8                                                  
CONECT   13    4    5   10                                                  
CONECT   14    7   11   18                                                  
CONECT   15    9   20   21                                                  
CONECT   16   10   19   23                                                  
CONECT   17   11   24   27                                                  
CONECT   18   14   20   22                                                  
CONECT   19   16   21   22                                                  
CONECT   20   15   18   25                                                  
CONECT   21   15   19   26                                                  
CONECT   22   18   19   27                                                  
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   20                                                            
CONECT   26   21                                                            
CONECT   27   17   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0030783
HETATM    1  C1  UNL     1      -2.100   4.641  -0.324  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.929   3.345  -0.137  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.442   2.614   1.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.037   2.199   1.034  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.024   3.026   1.577  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.294   2.696   1.480  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.139   3.479   1.986  1.00  0.00           O  
HETATM    8  O2  UNL     1       1.636   1.595   0.876  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.796   0.749   0.336  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.254  -0.390  -0.278  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.664  -0.709  -0.361  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.091  -1.755  -0.921  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.653   0.214   0.226  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.074  -0.305   0.056  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.472  -0.490  -1.369  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.985   0.722   0.692  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.318  -1.271  -0.837  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.843  -2.390  -1.438  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.032  -0.990  -0.765  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.968  -1.986  -1.361  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.159  -3.169  -0.489  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.299  -3.598  -0.008  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.353  -4.817   0.869  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.580  -2.925  -0.296  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.445   0.171  -0.138  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.769   0.426  -0.076  1.00  0.00           O  
HETATM   27  C22 UNL     1      -0.559   1.062   0.421  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.497   5.113  -1.222  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.182   5.261   0.594  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.064   4.345  -0.486  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.755   2.816  -1.088  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.963   3.720  -0.002  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.461   3.455   1.878  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.153   1.928   1.551  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.327   3.942   2.079  1.00  0.00           H  
HETATM   36  H9  UNL     1       3.526   0.347   1.322  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.607   1.227  -0.252  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.169  -1.275   0.588  1.00  0.00           H  
HETATM   39  H12 UNL     1       5.263  -1.511  -1.738  1.00  0.00           H  
HETATM   40  H13 UNL     1       4.979   0.240  -2.034  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.580  -0.318  -1.455  1.00  0.00           H  
HETATM   42  H15 UNL     1       6.805   0.192   1.186  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.424   1.339   1.427  1.00  0.00           H  
HETATM   44  H17 UNL     1       6.402   1.425  -0.055  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.248  -3.065  -1.874  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.953  -1.562  -1.611  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.563  -2.335  -2.363  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.262  -3.747  -0.212  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.239  -4.817   1.522  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.454  -4.856   1.535  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.341  -5.743   0.261  1.00  0.00           H  
HETATM   52  H25 UNL     1      -4.646  -2.033   0.395  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.670  -2.531  -1.321  1.00  0.00           H  
HETATM   54  H27 UNL     1      -5.447  -3.611  -0.059  1.00  0.00           H  
HETATM   55  H28 UNL     1      -3.550  -0.092  -0.417  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5    5   27
CONECT    5    6   35
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   10   27
CONECT   10   11   17
CONECT   11   12   12   13
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39   40   41
CONECT   16   42   43   44
CONECT   17   18   19   19
CONECT   18   45
CONECT   19   20   25
CONECT   20   21   46   47
CONECT   21   22   22   48
CONECT   22   23   24
CONECT   23   49   50   51
CONECT   24   52   53   54
CONECT   25   26   27   27
CONECT   26   55
END

HMDB0030783
     RDKit          3D
Mammea B/BA
 55 56  0  0  0  0  0  0  0  0999 V2000
   -2.0996    4.6414   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    3.3450   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425    2.6138    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367    2.1992    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    3.0257    1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    2.6956    1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    3.4788    1.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    1.5946    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.7491    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -0.3898   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.7087   -0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -1.7554   -0.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.2143    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -0.3055    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.4899   -1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.7224    0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -1.2707   -0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427   -2.3900   -1.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324   -0.9895   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -1.9856   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -3.1687   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -3.5981   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526   -4.8171    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5804   -2.9251   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4448    0.1714   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.4258   -0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    1.0625    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    5.1128   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    5.2613    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    4.3453   -0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7548    2.8164   -1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9631    3.7196   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    3.4553    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    1.9284    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3268    3.9417    2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.3468    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    1.2270   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1689   -1.2746    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.5114   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2400   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800   -0.3180   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8051    0.1919    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4241    1.3389    1.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.4249   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476   -3.0652   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531   -1.5619   -1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -2.3345   -2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.7467   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -4.8173    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -4.8559    1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -5.7434    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6458   -2.0333    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6704   -2.5310   -1.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4475   -3.6107   -0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501   -0.0915   -0.4175 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
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 25 27  2  0
 27  4  1  0
 27  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  5 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-N-Propyl-5,7-dihydroxy-6-isopentenyl-8-isovalerylcoumarin	HMDB
5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(3-methyl-1-oxobutyl)-4-propyl-2H-1-benzopyran-2-one, 9ci	HMDB
5,7-Dihydroxy-8-isovaleryl-6-(3-methyl-2-butenyl)-4-propylcoumarin, 8ci	HMDB
Ferruol b	HMDB
Mammein	HMDB

Chemical Formula

C₂₂H₂₈O₅

Average Molecular Weight

372.4547

Monoisotopic Molecular Weight

372.193674006

IUPAC Name

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

Traditional Name

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

CAS Registry Number

521-38-0

SMILES

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

InChI Identifier

InChI=1S/C22H28O5/c1-6-7-14-11-17(24)27-22-18(14)20(25)15(9-8-12(2)3)21(26)19(22)16(23)10-13(4)5/h8,11,13,25-26H,6-7,9-10H2,1-5H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydroxycoumarin (CHEBI:69988 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030783)
Cell membrane (HMDB: HMDB0030783)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030783)

Source

Endogenous

Endogenous (HMDB: HMDB0030783)

Plant

Plant (HMDB: HMDB0030783)

Exogenous

Food

Food (HMDB: HMDB0030783)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030783)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	127 °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	0.011 g/L	ALOGPS
logP	4.39	ALOGPS
logP	5.73	ChemAxon
logS	-4.5	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	7	ChemAxon
Refractivity	107.42 m³·mol⁻¹	ChemAxon
Polarizability	41.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	187.826	31661259
DarkChem	[M-H]-	187.243	31661259
DeepCCS	[M+H]+	196.643	30932474
DeepCCS	[M-H]-	193.756	30932474
DeepCCS	[M-2H]-	228.72	30932474
DeepCCS	[M+Na]+	203.804	30932474
AllCCS	[M+H]+	189.6	32859911
AllCCS	[M+H-H2O]+	186.9	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.8	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.8	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mammea B/BA	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C	3814.4	Standard polar	33892256
Mammea B/BA	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C	2714.8	Standard non polar	33892256
Mammea B/BA	CCCC1=CC(=O)OC2=C1C(O)=C(CC=C(C)C)C(O)=C2C(=O)CC(C)C	2973.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mammea B/BA,1TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	2800.1	Semi standard non polar	33892256
Mammea B/BA,1TMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O)=C12	2781.6	Semi standard non polar	33892256
Mammea B/BA,2TMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C)=C(CC=C(C)C)C(O[Si](C)(C)C)=C12	2804.9	Semi standard non polar	33892256
Mammea B/BA,1TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=C12	3009.8	Semi standard non polar	33892256
Mammea B/BA,1TBDMS,isomer #2	CCCC1=CC(=O)OC2=C(C(=O)CC(C)C)C(O[Si](C)(C)C(C)(C)C)=C(CC=C(C)C)C(O)=C12	2991.3	Semi standard non polar	33892256
Mammea B/BA,2TBDMS,isomer #1	CCCC1=CC(=O)OC2=C(C(=O)CC(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	3213.5	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/BA GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r3-3019000000-1787a64304041a36a216	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/BA GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-6020980000-5ed39cf8a50aaffd3abf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/BA GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/BA 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/BA 10V, Positive-QTOF	splash10-00di-0009000000-4d88e5b1179f494d06ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 20V, Positive-QTOF	splash10-014i-4059000000-ca4a26e58bb25c1dc537	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 40V, Positive-QTOF	splash10-0aor-5091000000-ac012a8db8a138f8c8d4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 10V, Negative-QTOF	splash10-00di-0019000000-f883c2b858953ef74a49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 20V, Negative-QTOF	splash10-0079-4098000000-cc7e8dcc5bd041bc18e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 40V, Negative-QTOF	splash10-052f-8293000000-439811f963da7499c0b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 10V, Positive-QTOF	splash10-00di-0009000000-c2932d6314d94b238227	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 20V, Positive-QTOF	splash10-00xr-0039000000-544414433efe940669b7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 40V, Positive-QTOF	splash10-0c0c-1091000000-0d8b08e3c34f47bcfd93	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 10V, Negative-QTOF	splash10-00di-0009000000-55bb1e96ca5a96945717	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 20V, Negative-QTOF	splash10-00di-0029000000-991f4f2183781e1e541c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/BA 40V, Negative-QTOF	splash10-052f-3291000000-02a364d407041348bb1a	2021-09-24	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

FDB002720

KNApSAcK ID

Not Available

Chemspider ID

4590165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5489487

PDB ID

Not Available

ChEBI ID

1177619

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Mammea B/BA → 3,4,5-trihydroxy-6-{[5-hydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-4-propyl-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid	details
Mammea B/BA → 3,4,5-trihydroxy-6-{[7-hydroxy-6-(3-methylbut-2-en-1-yl)-8-(3-methylbutanoyl)-2-oxo-4-propyl-2H-chromen-5-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Mammea B/BA (HMDB0030783)

MOL for HMDB0030783 (Mammea B/BA)

3D MOL for HMDB0030783 (Mammea B/BA)

3D SDF for HMDB0030783 (Mammea B/BA)

3D-SDF for HMDB0030783 (Mammea B/BA)

PDB for HMDB0030783 (Mammea B/BA)

3D PDB for HMDB0030783 (Mammea B/BA)

SMILES for HMDB0030783 (Mammea B/BA)

INCHI for HMDB0030783 (Mammea B/BA)

Structure for HMDB0030783 (Mammea B/BA)

3D Structure for HMDB0030783 (Mammea B/BA)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions