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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:12 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030814

Secondary Accession Numbers

HMDB30814

Metabolite Identification

Common Name

Mammea E/BB

Description

Mammea E/BB 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 E/BB.

Structure

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


  Mrv0541 05061305312D          

 31 32  0  0  0  0            999 V2000
   -3.5724   -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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
   -0.7145   -4.5375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 26 18  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0030814
     RDKit          3D
Mammea E/BB
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.2734   -4.6350   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -3.2514   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -2.7911    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -3.6862    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.3644    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.6916    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.5792    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    0.8188    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.4630    0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    1.5924    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    3.0831    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    3.7043   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    4.4338   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    4.7288    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    5.0247   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.9707    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.7011    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -0.4088    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.9820    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.2370    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   -1.2550    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.8841    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    0.1544   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    1.2833   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    1.5656   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    2.1083    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -2.3816    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -3.0820    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -4.3432    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.4417    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -1.1507    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -5.1016   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -4.6200   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -5.2696   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -3.2382   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -2.5756   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -2.9900    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -4.2897    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -3.0855    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -4.4784    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.4115    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    3.3122    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    3.5147    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    3.5486   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    5.7219   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    3.9712    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    4.8792    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.1710   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    5.7573   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    5.4903   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    2.6700    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.4669    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5858    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -1.8813    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -1.8400    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.3548    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -2.9283    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.7930   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    0.6076   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    2.3115   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.8553    0.5516 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  7  1  0
 31 18  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
M  END


  Mrv0541 05061305312D          

 31 32  0  0  0  0            999 V2000
   -3.5724   -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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    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
   -0.7145   -4.5375    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12  9  2  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 16  1  0  0  0  0
 21 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  2  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 14  2  0  0  0  0
 26 18  2  0  0  0  0
 27 21  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 14  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030814

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3

> <INCHI_KEY>
CIJFRPODNXMJFU-UHFFFAOYSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.4908

> <EXACT_MASS>
430.199153314

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.8438567627839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.199380558666668

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.989086906239365

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7643140324209465

> <JCHEM_PKA_STRONGEST_BASIC>
-5.20597141851074

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
118.10939999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030814
     RDKit          3D
Mammea E/BB
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.2734   -4.6350   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -3.2514   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -2.7911    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -3.6862    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.3644    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.6916    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.5792    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    0.8188    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.4630    0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    1.5924    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    3.0831    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    3.7043   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    4.4338   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    4.7288    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    5.0247   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.9707    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.7011    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -0.4088    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.9820    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.2370    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   -1.2550    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.8841    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    0.1544   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    1.2833   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    1.5656   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    2.1083    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -2.3816    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -3.0820    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -4.3432    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.4417    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -1.1507    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -5.1016   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -4.6200   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -5.2696   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -3.2382   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -2.5756   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -2.9900    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -4.2897    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -3.0855    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -4.4784    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.4115    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    3.3122    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    3.5147    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    3.5486   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    5.7219   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    3.9712    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    4.8792    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.1710   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    5.7573   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    5.4903   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    2.6700    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.4669    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5858    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -1.8813    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -1.8400    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.3548    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -2.9283    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.7930   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    0.6076   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    2.3115   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.8553    0.5516 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  7  1  0
 31 18  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -1.540   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      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -8.470   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       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    1   13                                                       
CONECT    8    2   17                                                       
CONECT    9   10   12                                                       
CONECT   10    9   15                                                       
CONECT   11   16   18                                                       
CONECT   12    3    4    9                                                  
CONECT   13    5    7   21                                                  
CONECT   14    6   25   30                                                  
CONECT   15   10   22   23                                                  
CONECT   16   11   17   19                                                  
CONECT   17    8   16   30                                                  
CONECT   18   11   26   31                                                  
CONECT   19   16   22   24                                                  
CONECT   20   21   23   24                                                  
CONECT   21   13   20   27                                                  
CONECT   22   15   19   28                                                  
CONECT   23   15   20   29                                                  
CONECT   24   19   20   31                                                  
CONECT   25   14                                                            
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   14   17                                                       
CONECT   31   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

COMPND    HMDB0030814
HETATM    1  C1  UNL     1      -3.273  -4.635  -1.573  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.710  -3.251  -1.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.074  -2.791   0.100  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.563  -3.686   1.176  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.863  -1.364   0.273  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.979  -0.692   0.340  1.00  0.00           O  
HETATM    7  C6  UNL     1      -1.648  -0.579   0.371  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.730   0.819   0.472  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.905   1.463   0.433  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.570   1.592   0.618  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.736   3.083   0.719  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.994   3.704  -0.587  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.068   4.434  -0.809  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.127   4.729   0.170  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.237   5.025  -2.194  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.653   0.971   0.661  1.00  0.00           C  
HETATM   17  O3  UNL     1       1.787   1.701   0.800  1.00  0.00           O  
HETATM   18  C15 UNL     1       0.780  -0.409   0.565  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.041  -0.982   0.620  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.286  -0.237   0.735  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.418  -1.255   1.139  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.095  -1.884   2.438  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.763   0.154  -0.540  1.00  0.00           O  
HETATM   24  C20 UNL     1       4.444   1.283  -0.866  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.885   1.566  -2.281  1.00  0.00           C  
HETATM   26  O5  UNL     1       4.709   2.108   0.046  1.00  0.00           O  
HETATM   27  C22 UNL     1       2.086  -2.382   0.522  1.00  0.00           C  
HETATM   28  C23 UNL     1       0.904  -3.082   0.382  1.00  0.00           C  
HETATM   29  O6  UNL     1       0.994  -4.343   0.298  1.00  0.00           O  
HETATM   30  O7  UNL     1      -0.223  -2.442   0.341  1.00  0.00           O  
HETATM   31  C24 UNL     1      -0.387  -1.151   0.422  1.00  0.00           C  
HETATM   32  H1  UNL     1      -3.712  -5.102  -0.677  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.033  -4.620  -2.371  1.00  0.00           H  
HETATM   34  H3  UNL     1      -2.448  -5.270  -1.919  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.652  -3.238  -1.466  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.244  -2.576  -2.011  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.228  -2.990   0.114  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.443  -4.290   1.580  1.00  0.00           H  
HETATM   39  H8  UNL     1      -2.181  -3.086   2.036  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.856  -4.478   0.841  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.838   1.411   0.357  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.537   3.312   1.465  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.180   3.515   1.148  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.268   3.549  -1.386  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.596   5.722  -0.103  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.918   3.971   0.112  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.754   4.879   1.210  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.121   4.171  -2.912  1.00  0.00           H  
HETATM   49  H18 UNL     1      -1.451   5.757  -2.414  1.00  0.00           H  
HETATM   50  H19 UNL     1      -3.225   5.490  -2.320  1.00  0.00           H  
HETATM   51  H20 UNL     1       1.919   2.670   0.880  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.415   0.467   1.546  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.326  -0.586   1.301  1.00  0.00           H  
HETATM   54  H23 UNL     1       4.704  -1.881   0.307  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.015  -1.840   2.729  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.619  -1.355   3.267  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.479  -2.928   2.471  1.00  0.00           H  
HETATM   58  H27 UNL     1       4.031   1.793  -2.928  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.344   0.608  -2.660  1.00  0.00           H  
HETATM   60  H29 UNL     1       5.677   2.311  -2.255  1.00  0.00           H  
HETATM   61  H30 UNL     1       3.041  -2.855   0.552  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4    5   37
CONECT    4   38   39   40
CONECT    5    6    6    7
CONECT    7    8    8   31
CONECT    8    9   10
CONECT    9   41
CONECT   10   11   16   16
CONECT   11   12   42   43
CONECT   12   13   13   44
CONECT   13   14   15
CONECT   14   45   46   47
CONECT   15   48   49   50
CONECT   16   17   18
CONECT   17   51
CONECT   18   19   31   31
CONECT   19   20   27   27
CONECT   20   21   23   52
CONECT   21   22   53   54
CONECT   22   55   56   57
CONECT   23   24
CONECT   24   25   26   26
CONECT   25   58   59   60
CONECT   27   28   61
CONECT   28   29   29   30
CONECT   30   31
END

HMDB0030814
     RDKit          3D
Mammea E/BB
 61 62  0  0  0  0  0  0  0  0999 V2000
   -3.2734   -4.6350   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -3.2514   -1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -2.7911    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -3.6862    1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -1.3644    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.6916    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -0.5792    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    0.8188    0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    1.4630    0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704    1.5924    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    3.0831    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    3.7043   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    4.4338   -0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    4.7288    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373    5.0247   -2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.9707    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.7011    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801   -0.4088    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.9820    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859   -0.2370    0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179   -1.2550    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.8841    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629    0.1544   -0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    1.2833   -0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    1.5656   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    2.1083    0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -2.3816    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -3.0820    0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9945   -4.3432    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -2.4417    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3870   -1.1507    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -5.1016   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329   -4.6200   -2.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482   -5.2696   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -3.2382   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -2.5756   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2279   -2.9900    0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -4.2897    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -3.0855    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -4.4784    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.4115    0.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5375    3.3122    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799    3.5147    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    3.5486   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    5.7219   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    3.9712    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537    4.8792    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.1710   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    5.7573   -2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    5.4903   -2.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186    2.6700    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.4669    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.5858    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -1.8813    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -1.8400    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.3548    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -2.9283    2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.7930   -2.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    0.6076   -2.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6772    2.3115   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.8553    0.5516 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 10 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31  7  1  0
 31 18  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  4 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 17 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[5,7-Dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propyl acetic acid	HMDB

Chemical Formula

C₂₄H₃₀O₇

Average Molecular Weight

430.4908

Monoisotopic Molecular Weight

430.199153314

IUPAC Name

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

Traditional Name

1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl acetate

CAS Registry Number

26477-65-6

SMILES

CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O

InChI Identifier

InChI=1S/C24H30O7/c1-7-13(5)21(27)20-23(29)15(10-9-12(3)4)22(28)19-16(11-18(26)31-24(19)20)17(8-2)30-14(6)25/h9,11,13,17,28-29H,7-8,10H2,1-6H3

InChI Key

CIJFRPODNXMJFU-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
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	50 - 53 °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	0.012 g/L	ALOGPS
logP	4.16	ALOGPS
logP	5.2	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.76	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.11 m³·mol⁻¹	ChemAxon
Polarizability	46.84 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]+	201.772	31661259
DarkChem	[M-H]-	202.674	31661259
DeepCCS	[M+H]+	203.88	30932474
DeepCCS	[M-H]-	201.522	30932474
DeepCCS	[M-2H]-	235.394	30932474
DeepCCS	[M+Na]+	210.504	30932474
AllCCS	[M+H]+	203.0	32859911
AllCCS	[M+H-H2O]+	200.7	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	208.8	32859911
AllCCS	[M+Na-2H]-	209.8	32859911
AllCCS	[M+HCOO]-	211.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.59 minutes	32390414
Predicted by Siyang on May 30, 2022	19.6687 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3462.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	488.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	235.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	215.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	147.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	857.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	982.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1576.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	685.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2040.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	499.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	233.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	320.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mammea E/BB	CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O	3945.6	Standard polar	33892256
Mammea E/BB	CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O	2776.1	Standard non polar	33892256
Mammea E/BB	CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O	3133.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mammea E/BB,1TMS,isomer #1	CCC(C)C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O	2989.8	Semi standard non polar	33892256
Mammea E/BB,1TMS,isomer #2	CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1OC(=O)C=C2C(CC)OC(C)=O	3027.9	Semi standard non polar	33892256
Mammea E/BB,2TMS,isomer #1	CCC(C)C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C)C2=C1OC(=O)C=C2C(CC)OC(C)=O	3065.5	Semi standard non polar	33892256
Mammea E/BB,1TBDMS,isomer #1	CCC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OC(C)=O	3224.9	Semi standard non polar	33892256
Mammea E/BB,1TBDMS,isomer #2	CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2C(CC)OC(C)=O	3253.5	Semi standard non polar	33892256
Mammea E/BB,2TBDMS,isomer #1	CCC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1OC(=O)C=C2C(CC)OC(C)=O	3481.8	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 E/BB GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5009200000-eb67d0ee36f22fc9d98a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea E/BB GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-3000390000-0d39e9372dd386b5d49f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea E/BB 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 E/BB 10V, Positive-QTOF	splash10-001r-2009800000-a20e62698d60dca1ab76	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 20V, Positive-QTOF	splash10-022i-5009200000-1975302c3ccd4c1c4387	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 40V, Positive-QTOF	splash10-0ap0-9014000000-ff4fe776628073e804d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 10V, Negative-QTOF	splash10-004r-1009800000-5f705960e3ad85ebe1c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 20V, Negative-QTOF	splash10-000j-4019200000-6cf2d0485a5d5dbdc268	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 40V, Negative-QTOF	splash10-0kbf-7329100000-2ddce7a1edd924f1e616	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 10V, Negative-QTOF	splash10-004i-3019500000-63efb0efbb6f17e004e9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 20V, Negative-QTOF	splash10-0a4i-9005300000-af8edb3fff19edead591	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 40V, Negative-QTOF	splash10-052f-9044100000-1d6865056552d5295b2d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 10V, Positive-QTOF	splash10-001i-0006900000-c93dfe020cd71269c132	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 20V, Positive-QTOF	splash10-014i-0009000000-ff78f2857bba23f670a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea E/BB 40V, Positive-QTOF	splash10-00xr-1049000000-af8d41210691079c4552	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

FDB002770

KNApSAcK ID

Not Available

Chemspider ID

26375720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50908588

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). 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 E/BB → 6-({4-[1-(acetyloxy)propyl]-7-hydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Mammea E/BB → 6-({4-[1-(acetyloxy)propyl]-5-hydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Mammea E/BB → 5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2H-chromen-2-one	details

Showing metabocard for Mammea E/BB (HMDB0030814)

MOL for HMDB0030814 (Mammea E/BB)

3D MOL for HMDB0030814 (Mammea E/BB)

3D SDF for HMDB0030814 (Mammea E/BB)

3D-SDF for HMDB0030814 (Mammea E/BB)

PDB for HMDB0030814 (Mammea E/BB)

3D PDB for HMDB0030814 (Mammea E/BB)

SMILES for HMDB0030814 (Mammea E/BB)

INCHI for HMDB0030814 (Mammea E/BB)

Structure for HMDB0030814 (Mammea E/BB)

3D Structure for HMDB0030814 (Mammea E/BB)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions