Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:46:38 UTC

Update Date

2021-09-26 23:17:39 UTC

HMDB ID

HMDB0259839

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Visnadin

Description

10-(acetyloxy)-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-9-yl 2-methylbutanoate 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-methylbutanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Visnadin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Visnadin 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


  Mrv1533004161507192D          

 28 30  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   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  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

HMDB0259839
     RDKit          3D
Visnadin
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.8627    1.3054   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.9489    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    0.5144   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.6946   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.1301    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.1871    1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.3072   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -0.6925    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.2236    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.4341    1.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.6470    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    1.8313    3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    2.6620    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.2103   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -1.5489   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -1.9739   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.0159   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.3244   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    1.2846   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    2.6173   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    2.9600   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.1902   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    2.0304   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.7536   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -2.4344    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -2.1373    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.8997    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -2.7795   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.0058   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488    0.9137   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    2.4268   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    1.7252    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.0382    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.3471   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.3359   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -0.3474   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.3134   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.5605    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.2135    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.8781    4.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.6061    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    2.0735    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -3.0129   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -1.2854   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.9178   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    3.3314   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -2.6651    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -3.9700    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -2.5292    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -2.3782   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.8691   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.5600    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  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
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
M  END


  Mrv1533004161507192D          

 28 30  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   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  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>
HMDB0259839

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/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/h7-11,18-19H,6H2,1-5H3

> <INCHI_KEY>
GVBNSPFBYXGREE-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.416

> <EXACT_MASS>
388.152203113

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97085196655404

> <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-methylbutanoate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.383739070999999

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.902201746209702

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
99.65379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-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-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259839
     RDKit          3D
Visnadin
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.8627    1.3054   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.9489    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    0.5144   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.6946   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.1301    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.1871    1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.3072   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -0.6925    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.2236    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.4341    1.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.6470    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    1.8313    3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    2.6620    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.2103   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -1.5489   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -1.9739   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.0159   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.3244   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    1.2846   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    2.6173   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    2.9600   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.1902   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    2.0304   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.7536   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -2.4344    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -2.1373    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.8997    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -2.7795   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.0058   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488    0.9137   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    2.4268   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    1.7252    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.0382    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.3471   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.3359   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -0.3474   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.3134   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.5605    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.2135    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.8781    4.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.6061    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    2.0735    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -3.0129   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -1.2854   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.9178   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    3.3314   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -2.6651    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -3.9700    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -2.5292    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -2.3782   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.8691   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.5600    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  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
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  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  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.854   3.616   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.131   2.364   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.672   0.000   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    HMDB0259839
HETATM    1  C1  UNL     1       5.863   1.305  -0.761  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.730   0.949   0.143  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.486   0.514  -0.620  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.850  -0.695  -1.441  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.448   0.130   0.353  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.654   0.187   1.589  1.00  0.00           O  
HETATM    7  O2  UNL     1       1.208  -0.307  -0.080  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.163  -0.692   0.797  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.006   0.224   0.665  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.656   0.434   1.906  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.759   1.647   2.527  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.450   1.831   3.833  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.259   2.662   1.998  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.019  -0.210  -0.311  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.176  -1.549  -0.616  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.119  -1.974  -1.528  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.902  -1.016  -2.126  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.756   0.324  -1.832  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.555   1.285  -2.444  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.397   2.617  -2.138  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.431   2.960  -1.216  1.00  0.00           C  
HETATM   22  O5  UNL     1      -3.301   4.190  -0.949  1.00  0.00           O  
HETATM   23  O6  UNL     1      -2.706   2.030  -0.667  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.803   0.754  -0.910  1.00  0.00           C  
HETATM   25  O7  UNL     1      -1.357  -2.434   0.024  1.00  0.00           O  
HETATM   26  C19 UNL     1      -0.111  -2.137   0.593  1.00  0.00           C  
HETATM   27  C20 UNL     1      -0.047  -2.900   1.914  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.934  -2.780  -0.313  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.740   1.006  -1.805  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.849   0.914  -0.400  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.984   2.427  -0.717  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.511   1.725   0.896  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.045   0.038   0.730  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.146   1.347  -1.274  1.00  0.00           H  
HETATM   35  H7  UNL     1       4.606  -1.336  -0.949  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.332  -0.347  -2.394  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.993  -1.313  -1.731  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.571  -0.561   1.827  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.626   1.214   0.337  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.965   0.878   4.144  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.217   2.606   3.738  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.667   2.073   4.572  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.205  -3.013  -1.732  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.661  -1.285  -2.851  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.289   0.918  -3.158  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.038   3.331  -2.637  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.895  -2.665   2.427  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.231  -3.970   1.753  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.927  -2.529   2.518  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.862  -2.378  -1.347  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.802  -3.869  -0.378  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.961  -2.560   0.041  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    5   34
CONECT    4   35   36   37
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   26   38
CONECT    9   10   14   39
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   40   41   42
CONECT   14   15   15   24
CONECT   15   16   25
CONECT   16   17   17   43
CONECT   17   18   44
CONECT   18   19   24   24
CONECT   19   20   20   45
CONECT   20   21   46
CONECT   21   22   22   23
CONECT   23   24
CONECT   25   26
CONECT   26   27   28
CONECT   27   47   48   49
CONECT   28   50   51   52
END

HMDB0259839
     RDKit          3D
Visnadin
 52 54  0  0  0  0  0  0  0  0999 V2000
    5.8627    1.3054   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    0.9489    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    0.5144   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8501   -0.6946   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480    0.1301    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    0.1871    1.5891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084   -0.3072   -0.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -0.6925    0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.2236    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.4341    1.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    1.6470    2.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4499    1.8313    3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    2.6620    1.9984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190   -0.2103   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755   -1.5489   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -1.9739   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.0159   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.3244   -1.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    1.2846   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    2.6173   -2.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    2.9600   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    4.1902   -0.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    2.0304   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.7536   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -2.4344    0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -2.1373    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.8997    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   -2.7795   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.0058   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488    0.9137   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9836    2.4268   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    1.7252    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0448    0.0382    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    1.3471   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6060   -1.3359   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -0.3474   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -1.3134   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -0.5605    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    1.2135    0.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    0.8781    4.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    2.6061    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673    2.0735    4.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -3.0129   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6609   -1.2854   -2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.9178   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376    3.3314   -2.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -2.6651    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -3.9700    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -2.5292    2.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   -2.3782   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025   -3.8691   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -2.5600    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  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
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
  9 39  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 28 52  1  0
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-methylbutanoic acid	Generator
Visnagan	MeSH
Visnadine	MeSH
Carduben	MeSH

Chemical Formula

C₂₁H₂₄O₇

Average Molecular Weight

388.416

Monoisotopic Molecular Weight

388.152203113

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-methylbutanoate

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-methylbutanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H24O7/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/h7-11,18-19H,6H2,1-5H3

InChI Key

GVBNSPFBYXGREE-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
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen 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	3.59	ALOGPS
logP	3.38	ChemAxon
logS	-4.2	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	6	ChemAxon
Refractivity	99.65 m³·mol⁻¹	ChemAxon
Polarizability	39.97 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	190.95	32859911
AllCCS	[M+H-H2O]+	188.246	32859911
AllCCS	[M+Na]+	194.159	32859911
AllCCS	[M+NH4]+	193.444	32859911
AllCCS	[M-H]-	196.899	32859911
AllCCS	[M+Na-2H]-	197.222	32859911
AllCCS	[M+HCOO]-	197.725	32859911
DeepCCS	[M+H]+	196.991	30932474
DeepCCS	[M-H]-	194.634	30932474
DeepCCS	[M-2H]-	228.669	30932474
DeepCCS	[M+Na]+	203.898	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Visnadin	CCC(C)C(=O)OC1C(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	3810.6	Standard polar	33892256
Visnadin	CCC(C)C(=O)OC1C(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	2790.4	Standard non polar	33892256
Visnadin	CCC(C)C(=O)OC1C(OC(C)=O)C2=C(OC1(C)C)C=CC1=C2OC(=O)C=C1	2750.2	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 - Visnadin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9024000000-c19a6f90cda8bc2d7612	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Visnadin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

9751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10157

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 Visnadin (HMDB0259839)

MOL for HMDB0259839 (Visnadin)

3D MOL for HMDB0259839 (Visnadin)

3D SDF for HMDB0259839 (Visnadin)

3D-SDF for HMDB0259839 (Visnadin)

PDB for HMDB0259839 (Visnadin)

3D PDB for HMDB0259839 (Visnadin)

SMILES for HMDB0259839 (Visnadin)

INCHI for HMDB0259839 (Visnadin)

Structure for HMDB0259839 (Visnadin)

3D Structure for HMDB0259839 (Visnadin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra