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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-28 20:49:54 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242259

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-Praeruptorin A

Description

10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbut-2-enoate 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. Based on a literature review very few articles have been published on 10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbut-2-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-praeruptorin a is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Praeruptorin A is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004171519382D          

 28 30  0  0  0  0            999 V2000
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   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
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    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
    0.3020   -0.3020    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    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 22 28  2  0  0  0  0
M  END

HMDB0242259
     RDKit          3D
(+)-Praeruptorin A
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.5181    2.5292   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    1.5248   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.4680    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.2639    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4894    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.5211    1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.3200   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.1840    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.6354    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.7326    1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -2.0668    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -3.2097    2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -1.3761    3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    0.3145   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.0140   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    0.8331   -2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    1.9845   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    2.2948   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    3.4597    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    3.7300    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    2.8416    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    3.1329    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.7503    1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.4859    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.1713   -1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -1.7956   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -3.2743   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.7018   -2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    1.9517   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    3.1749   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    3.1139   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    1.7033   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -0.3059   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    1.2171    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.3616    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -2.0347    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.2059    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -4.0386    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.8894    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -3.5394    3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.5772   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    2.6637   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    4.1092   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    4.6379    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -3.4937   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -3.7635   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.7026   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -0.6626   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.4101   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -1.8901   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26  8  1  0
 24 14  1  0
 24 18  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END


  Mrv1533004171519382D          

 28 30  0  0  0  0            999 V2000
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 O   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
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    0.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    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
    0.3020   -0.3020    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    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 28  1  0  0  0  0
 22 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242259

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C(C)C(=O)OC1C(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3

> <INCHI_KEY>
XGPBRZDOJDLKOT-UHFFFAOYSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63666291133448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.467460104999999

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900254805264957

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
100.52969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242259
     RDKit          3D
(+)-Praeruptorin A
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.5181    2.5292   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    1.5248   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.4680    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.2639    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4894    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.5211    1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.3200   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.1840    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.6354    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.7326    1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -2.0668    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -3.2097    2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -1.3761    3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    0.3145   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.0140   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    0.8331   -2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    1.9845   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    2.2948   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    3.4597    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    3.7300    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    2.8416    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    3.1329    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.7503    1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.4859    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.1713   -1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -1.7956   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -3.2743   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.7018   -2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    1.9517   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    3.1749   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    3.1139   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    1.7033   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -0.3059   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    1.2171    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.3616    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -2.0347    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.2059    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -4.0386    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.8894    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -3.5394    3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.5772   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    2.6637   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    4.1092   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    4.6379    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -3.4937   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -3.7635   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.7026   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -0.6626   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.4101   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -1.8901   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26  8  1  0
 24 14  1  0
 24 18  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
  9 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 27 45  1  0
 27 46  1  0
 27 47  1  0
 28 48  1  0
 28 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.804   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.494   3.437   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.724   4.771   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.724  -0.564   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.853   0.047   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.853   1.493   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.104   2.104   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   28                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16    8   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   14   22                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0243521
HETATM    1  C1  UNL     1       5.510  -0.930   1.074  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.482   0.035   0.625  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.296  -0.381   0.217  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.994  -1.832   0.210  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.286   0.564  -0.225  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.549   1.793  -0.217  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.031   0.175  -0.660  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.095   1.129  -1.075  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.129   1.150  -0.154  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.734   1.356   1.161  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.061   2.476   1.914  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.609   2.647   3.328  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.773   3.359   1.334  1.00  0.00           O  
HETATM   14  C10 UNL     1      -1.922  -0.067  -0.367  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.145  -0.453  -1.673  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.871  -1.570  -1.936  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.386  -2.319  -0.897  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.155  -1.919   0.416  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.666  -2.661   1.482  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.425  -2.247   2.774  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.677  -1.100   2.947  1.00  0.00           C  
HETATM   22  O5  UNL     1      -2.482  -0.760   4.162  1.00  0.00           O  
HETATM   23  O6  UNL     1      -2.191  -0.394   1.955  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.422  -0.791   0.720  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.584   0.367  -2.663  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.314   0.965  -2.514  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.331   2.274  -3.271  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.678   0.045  -3.225  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.961  -1.484   0.218  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.087  -1.644   1.806  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.344  -0.360   1.567  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.696   1.111   0.626  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.931  -2.447   0.168  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.447  -2.149   1.110  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.414  -2.102  -0.701  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.552   2.133  -0.979  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.749   2.012  -0.528  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.287   2.165   4.050  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.592   3.750   3.516  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.418   2.246   3.478  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.041  -1.866  -2.979  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.966  -3.211  -1.110  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.239  -3.544   1.230  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.825  -2.828   3.601  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.210   2.401  -3.911  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.575   2.412  -3.893  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.338   3.085  -2.518  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.214  -0.434  -4.111  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.989  -0.772  -2.536  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.577   0.616  -3.542  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   32
CONECT    3    4    5
CONECT    4   33   34   35
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   26   36
CONECT    9   10   14   37
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   38   39   40
CONECT   14   15   15   24
CONECT   15   16   25
CONECT   16   17   17   41
CONECT   17   18   42
CONECT   18   19   24   24
CONECT   19   20   20   43
CONECT   20   21   44
CONECT   21   22   22   23
CONECT   23   24
CONECT   25   26
CONECT   26   27   28
CONECT   27   45   46   47
CONECT   28   48   49   50
END

HMDB0242259
     RDKit          3D
(+)-Praeruptorin A
 50 52  0  0  0  0  0  0  0  0999 V2000
    4.5181    2.5292   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    1.5248   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    0.4680    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    0.2639    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.4894    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -1.5211    1.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -0.3200   -0.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630   -1.1840    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290   -0.6354    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6877   -1.7326    1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -2.0668    2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417   -3.2097    2.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -1.3761    3.3098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    0.3145   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    0.0140   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    0.8331   -2.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    1.9845   -1.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    2.2948   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    3.4597    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    3.7300    1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    2.8416    2.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    3.1329    3.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966    1.7503    1.7415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.4859    0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895   -1.1713   -1.7947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015   -1.7956   -1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3941   -3.2743   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.7018   -2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    1.9517   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5898    3.1749   -0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    3.1139   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    1.7033   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -0.3059   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800    1.2171    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0559   -0.3616    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -2.0347    0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742   -0.2059    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -4.0386    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686   -2.8894    2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -3.5394    3.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.5772   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5870    2.6637   -2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    4.1092   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606    4.6379    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -3.4937   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -3.7635   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3742   -3.7026   -2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097   -0.6626   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391   -2.4101   -3.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -1.8901   -1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 15 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26  8  1  0
 24 14  1  0
 24 18  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-(Acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl 2-methylbut-2-enoic acid	Generator
Praeruptorin a	MeSH, HMDB

Chemical Formula

C₂₁H₂₂O₇

Average Molecular Weight

386.4

Monoisotopic Molecular Weight

386.136553048

IUPAC Name

14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 2-methylbut-2-enoate

Traditional Name

14-(acetyloxy)-12,12-dimethyl-4-oxo-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),5,8-tetraen-13-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1

InChI Identifier

InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3

InChI Key

XGPBRZDOJDLKOT-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
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	3.76	ALOGPS
logP	3.47	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.53 m³·mol⁻¹	ChemAxon
Polarizability	39.64 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
DeepCCS	[M+H]+	193.462	30932474
DeepCCS	[M-H]-	191.104	30932474
DeepCCS	[M-2H]-	225.116	30932474
DeepCCS	[M+Na]+	200.344	30932474
AllCCS	[M+H]+	189.8	32859911
AllCCS	[M+H-H2O]+	187.2	32859911
AllCCS	[M+NH4]+	192.1	32859911
AllCCS	[M+Na]+	192.7	32859911
AllCCS	[M-H]-	192.9	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	192.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.6586 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.42 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Praeruptorin A	CC=C(C)C(=O)OC1C(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	2898.8	Standard non polar	33892256
(+)-Praeruptorin A	CC=C(C)C(=O)OC1C(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	2845.7	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 - (+)-Praeruptorin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0563-9022000000-ba0631e6e5e2f6dd4d40	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Praeruptorin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Praeruptorin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Praeruptorin A 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 - (+)-Praeruptorin A 10V, Positive-QTOF	splash10-0002-0039000000-e530d710be21d2548897	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Praeruptorin A 20V, Positive-QTOF	splash10-0ar9-9086000000-160a59f88c8a7493b3e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Praeruptorin A 40V, Positive-QTOF	splash10-0002-2290000000-0ce7a918d1065d805900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Praeruptorin A 10V, Negative-QTOF	splash10-000i-2019000000-43618fef4b1bf06aa53f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Praeruptorin A 20V, Negative-QTOF	splash10-0002-9011000000-3955cd1dd977d7fcfedc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Praeruptorin A 40V, Negative-QTOF	splash10-0a4i-9201000000-51b7da71b2e74071a5af	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73189387

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (+)-Praeruptorin A (HMDB0242259)

MOL for HMDB0242259 ((+)-Praeruptorin A)

3D MOL for HMDB0242259 ((+)-Praeruptorin A)

3D SDF for HMDB0242259 ((+)-Praeruptorin A)

3D-SDF for HMDB0242259 ((+)-Praeruptorin A)

PDB for HMDB0242259 ((+)-Praeruptorin A)

3D PDB for HMDB0242259 ((+)-Praeruptorin A)

SMILES for HMDB0242259 ((+)-Praeruptorin A)

INCHI for HMDB0242259 ((+)-Praeruptorin A)

Structure for HMDB0242259 ((+)-Praeruptorin A)

3D Structure for HMDB0242259 ((+)-Praeruptorin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra