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 07:23:09 UTC

Update Date

2021-09-26 23:01:49 UTC

HMDB ID

HMDB0250382

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cynisin

Description

10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylidenebutanoate belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety. Based on a literature review very few articles have been published on 10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylidenebutanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cynisin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cynisin 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


  Mrv1533004161502572D          

 27 28  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0250382
     RDKit          3D
Cynisin
 53 54  0  0  0  0  0  0  0  0999 V2000
    3.7114   -2.4947    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.1757    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -0.3689    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.8848    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -0.9601    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -0.1102    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -0.3901    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.7562    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    2.0336    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.7109    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.4199    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.9917    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.0351   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.0477   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.4591    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.7217   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.9184   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.6351   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.0876   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.6451   -3.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -0.1796   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -1.0698   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.2435   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.5451   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -1.4417    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.2265   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.1286   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -3.1242    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -2.9580    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.9755    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.4455    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.3704    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.8804    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    1.9238    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    2.2741    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.6692    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -0.1629    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.2726    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.7026    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -1.7430    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704   -0.9282   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    0.8130   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    1.2524    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.3570   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.6715   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.9528   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -2.0120   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.2396   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    0.1914    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -1.3419   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    0.8192   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -0.4623   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    2.0594   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 21 23  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 23  6  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END


  Mrv1533004161502572D          

 27 28  0  0  0  0            999 V2000
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6131   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    0.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -2.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250382

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCCC(CO)=CC2OC(=O)C(=C)C2C(C1)OC(=O)C(=C)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3

> <INCHI_KEY>
ZTDFZLVUIVPZDU-UHFFFAOYSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.215064030644676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylidenebutanoate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.1054298313333335

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.013787250402938

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.52151649840636

> <JCHEM_PKA_STRONGEST_BASIC>
-2.734788470651095

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
99.18529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cnicin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250382
     RDKit          3D
Cynisin
 53 54  0  0  0  0  0  0  0  0999 V2000
    3.7114   -2.4947    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.1757    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -0.3689    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.8848    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -0.9601    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -0.1102    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -0.3901    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.7562    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    2.0336    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.7109    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.4199    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.9917    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.0351   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.0477   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.4591    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.7217   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.9184   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.6351   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.0876   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.6451   -3.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -0.1796   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -1.0698   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.2435   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.5451   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -1.4417    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.2265   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.1286   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -3.1242    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -2.9580    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.9755    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.4455    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.3704    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.8804    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    1.9238    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    2.2741    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.6692    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -0.1629    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.2726    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.7026    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -1.7430    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704   -0.9282   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    0.8130   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    1.2524    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.3570   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.6715   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.9528   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -2.0120   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.2396   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    0.1914    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -1.3419   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    0.8192   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -0.4623   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    2.0594   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 21 23  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 23  6  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  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       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.144  -2.050   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.518  -0.643   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.288   0.691   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.013  -0.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.044   0.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.240  -4.326   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    2                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26    6   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0250382
HETATM    1  C1  UNL     1       3.711  -2.495   0.083  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.773  -1.176   0.094  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.572  -0.369   0.192  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.594   0.885   0.216  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.301  -0.960   0.266  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.182  -0.110   0.359  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.473  -0.390   1.670  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.288   0.756   2.101  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.539   2.034   2.429  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.610   0.711   2.245  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.485  -0.420   2.023  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.614  -0.992   0.661  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.892  -0.035  -0.433  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.378   0.048  -0.797  1.00  0.00           C  
HETATM   15  O3  UNL     1      -6.088   0.459   0.356  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.058   0.722  -1.096  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.619   0.918  -1.030  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.165   1.635  -2.212  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.022   1.088  -2.660  1.00  0.00           C  
HETATM   20  O5  UNL     1       0.767   1.645  -3.517  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.265  -0.180  -2.012  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.156  -1.070  -2.370  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.723  -0.243  -0.855  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.094  -0.545  -0.013  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.134  -1.442   0.254  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.337   0.226  -1.263  1.00  0.00           C  
HETATM   27  O7  UNL     1       4.365   1.129  -1.598  1.00  0.00           O  
HETATM   28  H1  UNL     1       4.588  -3.124   0.011  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.738  -2.958   0.149  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.487   0.976   0.361  1.00  0.00           H  
HETATM   31  H4  UNL     1       0.372  -0.446   2.440  1.00  0.00           H  
HETATM   32  H5  UNL     1      -0.935  -1.370   1.729  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.934   2.880   1.840  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.525   1.924   2.160  1.00  0.00           H  
HETATM   35  H8  UNL     1      -0.640   2.274   3.502  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.053   1.669   2.572  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.511  -0.163   2.442  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.177  -1.273   2.714  1.00  0.00           H  
HETATM   39  H12 UNL     1      -4.529  -1.703   0.761  1.00  0.00           H  
HETATM   40  H13 UNL     1      -2.830  -1.743   0.440  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.770  -0.928  -1.070  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.551   0.813  -1.542  1.00  0.00           H  
HETATM   43  H16 UNL     1      -5.634   1.252   0.776  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.563   1.357  -1.883  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.324   1.671  -0.228  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.825  -0.953  -3.209  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.274  -2.012  -1.819  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.145  -1.240  -0.954  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.142   0.191   0.850  1.00  0.00           H  
HETATM   50  H23 UNL     1       6.876  -1.342  -0.389  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.295   0.819  -1.170  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.521  -0.462  -2.132  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.613   2.059  -1.444  1.00  0.00           H  
CONECT    1    2    2   28   29
CONECT    2    3   24
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   23   30
CONECT    7    8   31   32
CONECT    8    9   10   10
CONECT    9   33   34   35
CONECT   10   11   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   16   16
CONECT   14   15   41   42
CONECT   15   43
CONECT   16   17   44
CONECT   17   18   23   45
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   23
CONECT   22   46   47
CONECT   23   48
CONECT   24   25   26   49
CONECT   25   50
CONECT   26   27   51   52
CONECT   27   53
END

HMDB0250382
     RDKit          3D
Cynisin
 53 54  0  0  0  0  0  0  0  0999 V2000
    3.7114   -2.4947    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.1757    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -0.3689    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.8848    0.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006   -0.9601    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -0.1102    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -0.3901    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.7562    2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394    2.0336    2.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.7109    2.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -0.4199    2.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.9917    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8917   -0.0351   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.0477   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.4591    0.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583    0.7217   -1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.9184   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    1.6351   -2.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    1.0876   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670    1.6451   -3.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -0.1796   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557   -1.0698   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7226   -0.2435   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941   -0.5451   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -1.4417    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374    0.2265   -1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3651    1.1286   -1.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -3.1242    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381   -2.9580    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.9755    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721   -0.4455    2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -1.3704    1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    2.8804    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    1.9238    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403    2.2741    3.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.6692    2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115   -0.1629    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -1.2726    2.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.7026    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303   -1.7430    0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7704   -0.9282   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508    0.8130   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    1.2524    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.3570   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244    1.6715   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252   -0.9528   -3.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -2.0120   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -1.2396   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425    0.1914    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757   -1.3419   -0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    0.8192   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210   -0.4623   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    2.0594   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  3
 21 23  1  0
  2 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 23  6  1  0
 23 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-(Hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylidenebutanoic acid	Generator

Chemical Formula

C₂₀H₂₆O₇

Average Molecular Weight

378.421

Monoisotopic Molecular Weight

378.167853177

IUPAC Name

10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 3,4-dihydroxy-2-methylidenebutanoate

Traditional Name

cnicin

CAS Registry Number

Not Available

SMILES

CC1=CCCC(CO)=CC2OC(=O)C(=C)C2C(C1)OC(=O)C(=C)C(O)CO

InChI Identifier

InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3

InChI Key

ZTDFZLVUIVPZDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacranolides and derivatives. These are sesquiterpene lactones with a structure based on the germacranolide skeleton, characterized by a gamma lactone fused to a 1,7-dimethylcyclodec-1-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Germacranolides and derivatives

Alternative Parents

Substituents

Germacranolide
Germacrane sesquiterpenoid
Sesquiterpenoid
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Gamma butyrolactone
Fatty acyl
Hydroxy acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.96	ALOGPS
logP	1.11	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.19 m³·mol⁻¹	ChemAxon
Polarizability	38.22 Å³	ChemAxon
Number of Rings	2	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]+	191.932	30932474
DeepCCS	[M-H]-	189.47	30932474
DeepCCS	[M-2H]-	224.136	30932474
DeepCCS	[M+Na]+	200.427	30932474
AllCCS	[M+H]+	191.5	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	193.9	32859911
AllCCS	[M+Na]+	194.6	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	189.2	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cynisin	CC1=CCCC(CO)=CC2OC(=O)C(=C)C2C(C1)OC(=O)C(=C)C(O)CO	3583.5	Standard polar	33892256
Cynisin	CC1=CCCC(CO)=CC2OC(=O)C(=C)C2C(C1)OC(=O)C(=C)C(O)CO	2797.5	Standard non polar	33892256
Cynisin	CC1=CCCC(CO)=CC2OC(=O)C(=C)C2C(C1)OC(=O)C(=C)C(O)CO	3059.5	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 - Cynisin GC-MS (Non-derivatized) - 70eV, Positive	splash10-02t9-9506000000-cb1bf13483d7cca033c2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cynisin GC-MS (TBDMS_3_1) - 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 - Cynisin 10V, Positive-QTOF	splash10-0002-0091000000-5e45590da2f464549b24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynisin 20V, Positive-QTOF	splash10-00kb-1090000000-09540ca7355acd94ff01	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynisin 40V, Positive-QTOF	splash10-01r2-3290000000-367f71f46bed9c7df896	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynisin 10V, Negative-QTOF	splash10-03fr-1925000000-14e00f510f7893bf4bd6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynisin 20V, Negative-QTOF	splash10-0avj-9240000000-6ceed9dbec9aeb595247	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cynisin 40V, Negative-QTOF	splash10-066r-4090000000-eb8538532c9f1cf08d49	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

82329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91176

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 Cynisin (HMDB0250382)

MOL for HMDB0250382 (Cynisin)

3D MOL for HMDB0250382 (Cynisin)

3D SDF for HMDB0250382 (Cynisin)

3D-SDF for HMDB0250382 (Cynisin)

PDB for HMDB0250382 (Cynisin)

3D PDB for HMDB0250382 (Cynisin)

SMILES for HMDB0250382 (Cynisin)

INCHI for HMDB0250382 (Cynisin)

Structure for HMDB0250382 (Cynisin)

3D Structure for HMDB0250382 (Cynisin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra