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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:39:11 UTC

Update Date

2022-03-07 02:53:53 UTC

HMDB ID

HMDB0033880

Secondary Accession Numbers

HMDB33880

Metabolite Identification

Common Name

Mammea B/AC cyclo D

Description

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

Structure

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

  Mrv0541 05061307252D          

 26 28  0  0  0  0            999 V2000
    3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0033880
     RDKit          3D
Mammea B/AC cyclo D
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.3229    4.7220   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    3.2255   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.8144    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.3587    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.9348    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.3381    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.9898    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -2.0353    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.7975   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.8493   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -2.6215   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -3.6241   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.3824   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.2613   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    1.0712   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    1.8010    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    1.0210    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.5046   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    0.5789   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.7670   -0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -3.3916    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -3.6422    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -2.5517    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.8271   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -2.7114    2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -1.2912    0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    5.2178   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    5.0059   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    5.1361   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    2.9671   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    2.7487   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    3.3251    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.2085    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -1.2092   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    0.8765   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.6956   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    2.7999    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    1.7731    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7365    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    0.2355    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346    0.5708    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    2.6585   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -4.1982    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -4.6379    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -2.5312   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -2.1847    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -3.8737   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.2157    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -3.8132    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.4436    2.1783 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19  6  1  0
 26  7  1  0
 18  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
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END

  Mrv0541 05061307252D          

 26 28  0  0  0  0            999 V2000
    3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  2  0  0  0  0
 23 15  2  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033880

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-5-7-12-11-15(23)25-19-13-9-10-21(3,4)26-20(13)17(14(22)8-6-2)18(24)16(12)19/h9-11,24H,5-8H2,1-4H3

> <INCHI_KEY>
SMRSMFDNXPPPCA-UHFFFAOYSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.4123

> <EXACT_MASS>
356.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.061100628699144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-butanoyl-5-hydroxy-8,8-dimethyl-4-propyl-2H,8H-pyrano[2,3-f]chromen-2-one

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.921701661333333

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.179677988933317

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.479773995985713

> <JCHEM_PKA_STRONGEST_BASIC>
-4.963501880033547

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
101.03759999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-butanoyl-5-hydroxy-8,8-dimethyl-4-propylpyrano[2,3-f]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033880
     RDKit          3D
Mammea B/AC cyclo D
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.3229    4.7220   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    3.2255   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.8144    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.3587    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.9348    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.3381    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.9898    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -2.0353    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.7975   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.8493   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -2.6215   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -3.6241   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.3824   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.2613   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    1.0712   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    1.8010    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    1.0210    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.5046   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    0.5789   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.7670   -0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -3.3916    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -3.6422    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -2.5517    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.8271   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -2.7114    2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -1.2912    0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    5.2178   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    5.0059   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    5.1361   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    2.9671   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    2.7487   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    3.3251    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.2085    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -1.2092   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    0.8765   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.6956   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    2.7999    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    1.7731    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7365    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    0.2355    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346    0.5708    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    2.6585   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -4.1982    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -4.6379    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -2.5312   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -2.1847    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -3.8737   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.2157    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -3.8132    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.4436    2.1783 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19  6  1  0
 26  7  1  0
 18  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
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  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       7.136   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.414   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.053  -0.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.053   1.760   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.366   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.874   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.826   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.826   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.056   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.564   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.516   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.206   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.746   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.746   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.564   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.874   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.206   6.105   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.826  -1.897   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.516   4.771   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.516  -0.564   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.104   2.104   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   14                                                       
CONECT    9   10   13                                                       
CONECT   10    9   21                                                       
CONECT   11   12   15                                                       
CONECT   12    7   11   16                                                  
CONECT   13    9   19   20                                                  
CONECT   14    8   17   22                                                  
CONECT   15   11   23   25                                                  
CONECT   16   12   18   19                                                  
CONECT   17   14   18   20                                                  
CONECT   18   16   17   24                                                  
CONECT   19   13   16   25                                                  
CONECT   20   13   17   26                                                  
CONECT   21    3    4   10   26                                             
CONECT   22   14                                                            
CONECT   23   15                                                            
CONECT   24   18                                                            
CONECT   25   15   19                                                       
CONECT   26   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0033880
HETATM    1  C1  UNL     1      -2.323   4.722  -1.319  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.355   3.226  -1.158  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.598   2.814   0.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.641   1.359   0.223  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.830   0.935   0.555  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.658   0.338   0.054  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.035  -0.990   0.294  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.167  -2.035   0.183  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.138  -1.798  -0.178  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.958  -2.849  -0.280  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.176  -2.621  -0.620  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.952  -3.624  -0.718  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.692  -1.382  -0.885  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.843  -0.261  -0.781  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.389   1.071  -0.988  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.847   1.801   0.245  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.016   1.021   0.905  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.559  -0.505  -0.423  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.641   0.579  -0.307  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.143   1.767  -0.577  1.00  0.00           O  
HETATM   21  C17 UNL     1      -0.624  -3.392   0.435  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.861  -3.642   0.769  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.864  -2.552   0.909  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.913  -2.827  -0.174  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.555  -2.711   2.228  1.00  0.00           C  
HETATM   26  O5  UNL     1      -2.334  -1.291   0.662  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.268   5.218  -1.011  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.098   5.006  -2.365  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.524   5.136  -0.683  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.426   2.967  -0.982  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.983   2.749  -2.065  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.666   3.325   0.158  1.00  0.00           H  
HETATM   33  H7  UNL     1      -2.267   3.208   0.940  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.711  -1.209  -1.169  1.00  0.00           H  
HETATM   35  H9  UNL     1       4.407   0.877  -1.522  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.941   1.696  -1.779  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.246   2.800   0.032  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.086   1.773   1.050  1.00  0.00           H  
HETATM   39  H13 UNL     1       5.672   1.736   1.446  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.673   0.235   1.572  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.635   0.571   0.108  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.085   2.658  -0.673  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.103  -4.198   0.336  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.188  -4.638   0.951  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.439  -2.531  -1.134  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.792  -2.185   0.081  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.254  -3.874  -0.167  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.057  -2.216   3.064  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.558  -3.813   2.478  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.637  -2.444   2.178  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    6
CONECT    6    7    7   19
CONECT    7    8   26
CONECT    8    9    9   21
CONECT    9   10   18
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   34
CONECT   14   15   18
CONECT   15   16   35   36
CONECT   16   17   37   38
CONECT   17   39   40   41
CONECT   18   19   19
CONECT   19   20
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   23   44
CONECT   23   24   25   26
CONECT   24   45   46   47
CONECT   25   48   49   50
END

HMDB0033880
     RDKit          3D
Mammea B/AC cyclo D
 50 52  0  0  0  0  0  0  0  0999 V2000
   -2.3229    4.7220   -1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    3.2255   -1.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980    2.8144    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.3587    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    0.9348    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    0.3381    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.9898    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -2.0353    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.7975   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.8493   -0.2796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -2.6215   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523   -3.6241   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.3824   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -0.2613   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    1.0712   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473    1.8010    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    1.0210    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.5046   -0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    0.5789   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429    1.7670   -0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239   -3.3916    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -3.6422    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -2.5517    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.8271   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5553   -2.7114    2.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3341   -1.2912    0.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    5.2178   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    5.0059   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    5.1361   -0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    2.9671   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    2.7487   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656    3.3251    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668    3.2085    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109   -1.2092   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4065    0.8765   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    1.6956   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    2.7999    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    1.7731    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.7365    1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    0.2355    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346    0.5708    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    2.6585   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029   -4.1982    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -4.6379    0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4394   -2.5312   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -2.1847    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -3.8737   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.2157    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -3.8132    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368   -2.4436    2.1783 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 19  6  1  0
 26  7  1  0
 18  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
 13 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₅

Average Molecular Weight

356.4123

Monoisotopic Molecular Weight

356.162373878

IUPAC Name

6-butanoyl-5-hydroxy-8,8-dimethyl-4-propyl-2H,8H-pyrano[2,3-f]chromen-2-one

Traditional Name

6-butanoyl-5-hydroxy-8,8-dimethyl-4-propylpyrano[2,3-f]chromen-2-one

CAS Registry Number

34107-35-2

SMILES

CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O

InChI Identifier

InChI=1S/C21H24O5/c1-5-7-12-11-15(23)25-19-13-9-10-21(3,4)26-20(13)17(14(22)8-6-2)18(24)16(12)19/h9-11,24H,5-8H2,1-4H3

InChI Key

SMRSMFDNXPPPCA-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Angular pyranocoumarins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033880)
Cell membrane (HMDB: HMDB0033880)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033880)

Source

Exogenous

Exogenous (HMDB: HMDB0033880)

Food

Food (HMDB: HMDB0033880)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033880)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033880)

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	0.0092 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.92	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.04 m³·mol⁻¹	ChemAxon
Polarizability	39.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.359	31661259
DarkChem	[M-H]-	183.175	31661259
DeepCCS	[M+H]+	186.147	30932474
DeepCCS	[M-H]-	183.789	30932474
DeepCCS	[M-2H]-	218.036	30932474
DeepCCS	[M+Na]+	193.263	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mammea B/AC cyclo D	CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O	3601.2	Standard polar	33892256
Mammea B/AC cyclo D	CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O	2882.1	Standard non polar	33892256
Mammea B/AC cyclo D	CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O	2847.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mammea B/AC cyclo D,1TMS,isomer #1	CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C	2661.0	Semi standard non polar	33892256
Mammea B/AC cyclo D,1TBDMS,isomer #1	CCCC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(CCC)C2=C1O[Si](C)(C)C(C)(C)C	2877.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/AC cyclo D GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fu-3139000000-01e9097a4904abcdf1e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/AC cyclo D GC-MS (1 TMS) - 70eV, Positive	splash10-03ki-8359600000-02156b255e906655f3f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mammea B/AC cyclo D 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/AC cyclo D 10V, Positive-QTOF	splash10-0a4i-1019000000-b37c39c5b6f4640a68b9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 20V, Positive-QTOF	splash10-0bt9-3079000000-aceb38fcbee12001833b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 40V, Positive-QTOF	splash10-0a6u-5090000000-33de82cfd66c9c7b3588	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 10V, Negative-QTOF	splash10-0a4i-0029000000-878bae617e91bd111e47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 20V, Negative-QTOF	splash10-052r-3096000000-8ef55659c077757d3e55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 40V, Negative-QTOF	splash10-0fxx-3291000000-98e6bb3b7998f13aaa36	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 10V, Negative-QTOF	splash10-0a4i-0009000000-c08fdc3079e52e98fd2e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 20V, Negative-QTOF	splash10-0a4i-0009000000-1d29803e8163b2d84d8b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 40V, Negative-QTOF	splash10-03xu-5095000000-63d7cfa8f3e46510c2ce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 10V, Positive-QTOF	splash10-0a4i-0009000000-1b9b988fc0c82d5f1185	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 20V, Positive-QTOF	splash10-0a4i-0009000000-f191fe14713d81478740	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mammea B/AC cyclo D 40V, Positive-QTOF	splash10-00r5-2095000000-f49ac4b41a37b452a5f9	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012073

KNApSAcK ID

C00046115

Chemspider ID

28505913

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70684457

PDB ID

Not Available

ChEBI ID

175583

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/AC cyclo D (HMDB0033880)

MOL for HMDB0033880 (Mammea B/AC cyclo D)

3D MOL for HMDB0033880 (Mammea B/AC cyclo D)

3D SDF for HMDB0033880 (Mammea B/AC cyclo D)

3D-SDF for HMDB0033880 (Mammea B/AC cyclo D)

PDB for HMDB0033880 (Mammea B/AC cyclo D)

3D PDB for HMDB0033880 (Mammea B/AC cyclo D)

SMILES for HMDB0033880 (Mammea B/AC cyclo D)

INCHI for HMDB0033880 (Mammea B/AC cyclo D)

Structure for HMDB0033880 (Mammea B/AC cyclo D)

3D Structure for HMDB0033880 (Mammea B/AC cyclo D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra