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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 01:18:39 UTC

Update Date

2021-09-26 22:50:21 UTC

HMDB ID

HMDB0242674

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Griseolic acid

Description

Griseolic acid, also known as griseolate, belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review a small amount of articles have been published on Griseolic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Griseolic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Griseolic acid 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


  Mrv1533004161502562D          

 27 30  0  0  0  0            999 V2000
   -1.5087    3.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    4.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    4.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    3.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0242674
     RDKit          3D
Griseolic acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1062   -1.5964   -1.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -1.1656   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -1.4288    0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.0312    1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.3307    1.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.0410    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.4491   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -0.0305   -1.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.6310   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6301   -0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    1.2320    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.9214   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.5640   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    1.8901   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.7328    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.2450    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    0.9467    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    2.0616    0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.0081   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.4252   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -1.1734   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043   -1.0854    0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -2.4402   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.0631    1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.1319    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    0.2099    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.0157    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   -1.6872   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.8245   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.2924    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    1.0942   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.9659    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    2.8478   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    2.9004    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    0.6743   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -1.0689   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -2.8655   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.5667   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    0.5603    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.6498    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
 25 13  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  1  0
 27 40  1  0
M  END


  Mrv1533004161502562D          

 27 30  0  0  0  0            999 V2000
   -1.5087    3.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525    4.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    4.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    4.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    3.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    3.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242674

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O8/c15-9-5-10(17-2-16-9)19(3-18-5)11-6(20)7-4(26-11)1-14(27-7,13(24)25)8(21)12(22)23/h1-3,6-8,11,20-21H,(H,22,23)(H,24,25)(H2,15,16,17)

> <INCHI_KEY>
IAPZXUKYTCQQFE-UHFFFAOYSA-N

> <FORMULA>
C14H13N5O8

> <MOLECULAR_WEIGHT>
379.285

> <EXACT_MASS>
379.076412399

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.70731961298413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

> <ALOGPS_LOGP>
-1.16

> <JCHEM_LOGP>
-4.216046471247288

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.4353042836912016

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.861191985072336

> <JCHEM_PKA_STRONGEST_BASIC>
5.12840272639751

> <JCHEM_POLAR_SURFACE_AREA>
203.14

> <JCHEM_REFRACTIVITY>
83.85069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242674
     RDKit          3D
Griseolic acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1062   -1.5964   -1.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -1.1656   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -1.4288    0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.0312    1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.3307    1.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.0410    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.4491   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -0.0305   -1.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.6310   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6301   -0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    1.2320    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.9214   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.5640   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    1.8901   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.7328    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.2450    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    0.9467    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    2.0616    0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.0081   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.4252   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -1.1734   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043   -1.0854    0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -2.4402   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.0631    1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.1319    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    0.2099    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.0157    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   -1.6872   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.8245   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.2924    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    1.0942   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.9659    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    2.8478   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    2.9004    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    0.6743   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -1.0689   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -2.8655   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.5667   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    0.5603    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.6498    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
 25 13  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  1  0
 27 40  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0      -2.816   6.051   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.352   6.527   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.031   8.033   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.433   8.509   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.578   7.479   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.257   5.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.207   5.496   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.207   3.956   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.257   3.481   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.163   4.726   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.703   4.726   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.608   3.481   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.072   3.956   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.537   3.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.442   4.726   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.537   5.972   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.072   5.496   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.608   5.972   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.132   7.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.784   3.970   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.110   4.754   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.800   2.430   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.475   1.647   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.142   1.675   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.784   5.482   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.800   7.022   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.317   5.627   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   11   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   15   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0242674
HETATM    1  N1  UNL     1       6.106  -1.596  -1.402  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.239  -1.166  -0.373  1.00  0.00           C  
HETATM    3  N2  UNL     1       5.480  -1.429   0.917  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.672  -1.031   1.921  1.00  0.00           C  
HETATM    5  N3  UNL     1       3.555  -0.331   1.650  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.270  -0.041   0.360  1.00  0.00           C  
HETATM    7  C4  UNL     1       4.100  -0.449  -0.675  1.00  0.00           C  
HETATM    8  N4  UNL     1       3.583  -0.030  -1.835  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.444   0.631  -1.537  1.00  0.00           C  
HETATM   10  N5  UNL     1       2.246   0.630  -0.206  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.145   1.232   0.494  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.309   1.921  -0.417  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.034   1.564  -0.157  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.305   1.890  -0.145  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.111   0.733   0.344  1.00  0.00           C  
HETATM   16  C10 UNL     1      -4.081   1.245   1.339  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.972   0.947   2.562  1.00  0.00           O  
HETATM   18  O3  UNL     1      -5.137   2.062   0.990  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.804  -0.008  -0.766  1.00  0.00           C  
HETATM   20  O4  UNL     1      -2.869  -0.425  -1.702  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.508  -1.173  -0.178  1.00  0.00           C  
HETATM   22  O5  UNL     1      -5.404  -1.085   0.694  1.00  0.00           O  
HETATM   23  O6  UNL     1      -4.159  -2.440  -0.613  1.00  0.00           O  
HETATM   24  O7  UNL     1      -2.164  -0.063   1.007  1.00  0.00           O  
HETATM   25  C13 UNL     1      -0.986   0.132   0.336  1.00  0.00           C  
HETATM   26  C14 UNL     1       0.254   0.210   1.169  1.00  0.00           C  
HETATM   27  O8  UNL     1       0.892  -1.016   1.320  1.00  0.00           O  
HETATM   28  H1  UNL     1       7.123  -1.687  -1.194  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.780  -1.824  -2.347  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.948  -1.292   2.955  1.00  0.00           H  
HETATM   31  H4  UNL     1       1.789   1.094  -2.271  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.461   1.966   1.263  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.710   2.848  -0.442  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.373   2.900   1.515  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.527   0.674  -1.271  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.268  -1.069  -2.322  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.782  -2.866  -1.303  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.856  -0.567  -0.535  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.048   0.560   2.183  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.703  -1.650   0.608  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   30
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   31
CONECT   10   11
CONECT   11   12   26   32
CONECT   12   13
CONECT   13   14   14   25
CONECT   14   15   33
CONECT   15   16   19   24
CONECT   16   17   17   18
CONECT   18   34
CONECT   19   20   21   35
CONECT   20   36
CONECT   21   22   22   23
CONECT   23   37
CONECT   24   25
CONECT   25   26   38
CONECT   26   27   39
CONECT   27   40
END

HMDB0242674
     RDKit          3D
Griseolic acid
 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1062   -1.5964   -1.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2392   -1.1656   -0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4802   -1.4288    0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.0312    1.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -0.3307    1.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -0.0410    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.4491   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -0.0305   -1.8346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.6310   -1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6301   -0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450    1.2320    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094    1.9214   -0.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.5640   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3048    1.8901   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    0.7328    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809    1.2450    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9720    0.9467    2.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    2.0616    0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045   -0.0081   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.4252   -1.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -1.1734   -0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4043   -1.0854    0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -2.4402   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -0.0631    1.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.1319    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2538    0.2099    1.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -1.0157    1.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229   -1.6872   -1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804   -1.8245   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.2924    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889    1.0942   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.9659    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102    2.8478   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3732    2.9004    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5271    0.6743   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -1.0689   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818   -2.8655   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.5667   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    0.5603    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -1.6498    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
 25 13  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
 11 32  1  0
 14 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 23 37  1  0
 25 38  1  0
 26 39  1  0
 27 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Griseolate	Generator
5-(6-Amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6ah-furo[3,2-b]furan-2-carboxylate	HMDB

Chemical Formula

C₁₄H₁₃N₅O₈

Average Molecular Weight

379.285

Monoisotopic Molecular Weight

379.076412399

IUPAC Name

5-(6-amino-9H-purin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-2H,5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

Traditional Name

5-(6-aminopurin-9-yl)-2-[carboxy(hydroxy)methyl]-6-hydroxy-5H,6H,6aH-furo[3,2-b]furan-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1

InChI Identifier

InChI=1S/C14H13N5O8/c15-9-5-10(17-2-16-9)19(3-18-5)11-6(20)7-4(26-11)1-14(27-7,13(24)25)8(21)12(22)23/h1-3,6-8,11,20-21H,(H,22,23)(H,24,25)(H2,15,16,17)

InChI Key

IAPZXUKYTCQQFE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleosides

Sub Class

Not Available

Direct Parent

Purine nucleosides

Alternative Parents

Substituents

Purine nucleoside
Glycosyl compound
N-glycosyl compound
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
N-substituted imidazole
Pyrimidine
Imidolactam
Tetrahydrofuran
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Secondary alcohol
1,2-diol
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Oxacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Alcohol
Organic oxygen compound
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)

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	-1.2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	5.13	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	203.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.85 m³·mol⁻¹	ChemAxon
Polarizability	33.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	180.052	30932474
DeepCCS	[M-H]-	177.694	30932474
DeepCCS	[M-2H]-	211.86	30932474
DeepCCS	[M+Na]+	187.885	30932474
AllCCS	[M+H]+	183.8	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.4	32859911
AllCCS	[M+Na]+	187.2	32859911
AllCCS	[M-H]-	181.8	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Griseolic acid	NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1	4734.1	Standard polar	33892256
Griseolic acid	NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1	2483.9	Standard non polar	33892256
Griseolic acid	NC1=C2N=CN(C3OC4=CC(OC4C3O)(C(O)C(O)=O)C(O)=O)C2=NC=N1	3396.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Griseolic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC2=CC(C(=O)O[Si](C)(C)C)(C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3296.8	Semi standard non polar	33892256
Griseolic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC2=CC(C(=O)O[Si](C)(C)C)(C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)OC2C1O[Si](C)(C)C	3201.7	Standard non polar	33892256
Griseolic acid,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC2=CC(C(=O)O[Si](C)(C)C)(C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)OC2C1O[Si](C)(C)C	4550.4	Standard polar	33892256
Griseolic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1(C(O[Si](C)(C)C)C(=O)O)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3329.0	Semi standard non polar	33892256
Griseolic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1(C(O[Si](C)(C)C)C(=O)O)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3233.1	Standard non polar	33892256
Griseolic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1(C(O[Si](C)(C)C)C(=O)O)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	4348.0	Standard polar	33892256
Griseolic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3329.2	Semi standard non polar	33892256
Griseolic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3265.5	Standard non polar	33892256
Griseolic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(O)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	4421.5	Standard polar	33892256
Griseolic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3335.0	Semi standard non polar	33892256
Griseolic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3291.7	Standard non polar	33892256
Griseolic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	4427.1	Standard polar	33892256
Griseolic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3343.0	Semi standard non polar	33892256
Griseolic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	3268.7	Standard non polar	33892256
Griseolic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O)C2O1	4340.4	Standard polar	33892256
Griseolic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3336.0	Semi standard non polar	33892256
Griseolic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	3234.7	Standard non polar	33892256
Griseolic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C1(C(=O)O[Si](C)(C)C)C=C2OC(N3C=NC4=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C43)C(O[Si](C)(C)C)C2O1	4103.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9221000000-1848fbf437e79a8ec2e7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Griseolic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	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 - Griseolic acid 10V, Positive-QTOF	splash10-001i-0009000000-115e201d92f8b87fd6f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Griseolic acid 20V, Positive-QTOF	splash10-000i-1934000000-f2b960c52c4e0b00f50c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Griseolic acid 40V, Positive-QTOF	splash10-000i-3945000000-baca3f60fcae94e52930	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Griseolic acid 10V, Negative-QTOF	splash10-014i-0039000000-3c604a06510decae6830	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Griseolic acid 20V, Negative-QTOF	splash10-05p9-4094000000-c710585ae34d1c53ed8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Griseolic acid 40V, Negative-QTOF	splash10-001i-0910000000-e2325fa1fe2172c8bed0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

C00018645

Chemspider ID

113211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127607

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 Griseolic acid (HMDB0242674)

MOL for HMDB0242674 (Griseolic acid)

3D MOL for HMDB0242674 (Griseolic acid)

3D SDF for HMDB0242674 (Griseolic acid)

3D-SDF for HMDB0242674 (Griseolic acid)

PDB for HMDB0242674 (Griseolic acid)

3D PDB for HMDB0242674 (Griseolic acid)

SMILES for HMDB0242674 (Griseolic acid)

INCHI for HMDB0242674 (Griseolic acid)

Structure for HMDB0242674 (Griseolic acid)

3D Structure for HMDB0242674 (Griseolic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra