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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:05:23 UTC

Update Date

2022-03-07 02:55:54 UTC

HMDB ID

HMDB0038748

Secondary Accession Numbers

HMDB38748

Metabolite Identification

Common Name

Osmanthuside A

Description

Osmanthuside A belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Osmanthuside A has been detected, but not quantified in, herbs and spices. This could make osmanthuside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Osmanthuside A.

Structure

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


  Mrv0541 02241210092D          

 32 34  0  0  0  0            999 V2000
   -3.9606   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0038748
     RDKit          3D
Osmanthuside A
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.4586   -1.7074    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.7244    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.0334   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -0.3485    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    0.3229    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -0.1565    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.4407    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638    1.5423   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    2.2016   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137    2.0397   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    1.4371   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.3607   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.0485   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -0.2153    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.1189    2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.3598    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.9591    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.6727   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.1700   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.2336   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.9868   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247   -0.1491   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829    0.2755   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4047    1.0675   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    1.4394    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    2.2316    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    1.0227    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.2218    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.0613   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.0398   -2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.6669   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -3.0558   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.9098   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -1.2334    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.0279    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.0308    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9571    2.9538   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    2.9075   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.8478   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -1.8885    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.7789    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.4441    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.4068    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3762    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.4547   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.4175   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.3377    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.6009   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336   -1.6947    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.0494   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.3861   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4980    2.5559   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807    1.3042    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -0.0956    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -1.7997   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.5192   -2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.5024   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.3069   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11  5  1  0
 31 13  1  0
 28 22  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
M  END


  Mrv0541 02241210092D          

 32 34  0  0  0  0            999 V2000
   -3.9606   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3641   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    0.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641    2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6213    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    1.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152   -1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    0.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038748

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2/b10-5+

> <INCHI_KEY>
TXIKDCCKEBXQGU-BJMVGYQFSA-N

> <FORMULA>
C23H26O9

> <MOLECULAR_WEIGHT>
446.4471

> <EXACT_MASS>
446.15768243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28831725500976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
2.1504816826666655

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.261867133466943

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.334686960845573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9818075639990607

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
113.57169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038748
     RDKit          3D
Osmanthuside A
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.4586   -1.7074    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.7244    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.0334   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -0.3485    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    0.3229    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -0.1565    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.4407    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638    1.5423   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    2.2016   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137    2.0397   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    1.4371   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.3607   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.0485   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -0.2153    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.1189    2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.3598    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.9591    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.6727   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.1700   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.2336   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.9868   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247   -0.1491   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829    0.2755   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4047    1.0675   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    1.4394    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    2.2316    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    1.0227    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.2218    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.0613   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.0398   -2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.6669   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -3.0558   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.9098   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -1.2334    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.0279    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.0308    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9571    2.9538   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    2.9075   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.8478   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -1.8885    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.7789    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.4441    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.4068    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3762    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.4547   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.4175   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.3377    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.6009   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336   -1.6947    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.0494   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.3861   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4980    2.5559   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807    1.3042    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -0.0956    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -1.7997   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.5192   -2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.5024   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.3069   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11  5  1  0
 31 13  1  0
 28 22  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.393  -5.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.626  -4.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.626  -2.696   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.013  -1.924   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.393  -1.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.007  -2.696   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.007  -4.236   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.620  -5.006   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.388  -4.236   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.388  -2.696   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.002  -1.924   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.002  -0.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.388   0.384   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.007   4.236   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.393   5.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.626   4.236   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.013   5.006   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.626   2.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.393   1.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.007   2.696   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.775   1.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.388   2.696   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.002   1.924   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.923   3.003   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.388  -1.924   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.002  -2.696   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.615  -1.924   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.615  -2.696   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.078   1.924   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.770   0.384   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.615  -0.384   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.848   0.538   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12                                                            
CONECT   14   15   20                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   14   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23                                                            
CONECT   25   26                                                            
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   11   27                                                       
CONECT   29   30                                                            
CONECT   30   12   29   31                                                  
CONECT   31   27   30   32                                                  
CONECT   32   23   31                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

COMPND    HMDB0038748
HETATM    1  O1  UNL     1       3.459  -1.707   0.893  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.374  -0.724   0.156  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.557   0.033  -0.196  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.727  -0.349   0.288  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.958   0.323   0.007  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.141  -0.157   0.566  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.362   0.441   0.338  1.00  0.00           C  
HETATM    8  C7  UNL     1       9.464   1.542  -0.455  1.00  0.00           C  
HETATM    9  O2  UNL     1      10.660   2.202  -0.733  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.314   2.040  -1.022  1.00  0.00           C  
HETATM   11  C9  UNL     1       7.066   1.437  -0.794  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.131  -0.361  -0.327  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.936  -1.049  -0.029  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.029  -0.215   0.775  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.468  -0.119   2.216  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.706  -1.360   2.757  1.00  0.00           O  
HETATM   17  O5  UNL     1      -1.223  -0.959   0.816  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.859  -0.673  -0.415  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.124  -1.170  -0.350  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.139  -0.234  -0.294  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.435  -0.987  -0.228  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.625  -0.149  -0.163  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.283   0.275  -1.297  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.405   1.068  -1.176  1.00  0.00           C  
HETATM   25  C19 UNL     1      -8.874   1.439   0.081  1.00  0.00           C  
HETATM   26  O7  UNL     1      -9.998   2.232   0.166  1.00  0.00           O  
HETATM   27  C20 UNL     1      -8.227   1.023   1.224  1.00  0.00           C  
HETATM   28  C21 UNL     1      -7.093   0.222   1.085  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.043  -1.061  -1.582  1.00  0.00           C  
HETATM   30  O8  UNL     1      -0.779   0.040  -2.423  1.00  0.00           O  
HETATM   31  C23 UNL     1       0.295  -1.667  -1.244  1.00  0.00           C  
HETATM   32  O9  UNL     1       0.161  -3.056  -1.127  1.00  0.00           O  
HETATM   33  H1  UNL     1       4.474   0.910  -0.855  1.00  0.00           H  
HETATM   34  H2  UNL     1       5.749  -1.233   0.942  1.00  0.00           H  
HETATM   35  H3  UNL     1       8.076  -1.028   1.197  1.00  0.00           H  
HETATM   36  H4  UNL     1      10.248   0.031   0.795  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.957   2.954  -0.124  1.00  0.00           H  
HETATM   38  H6  UNL     1       8.329   2.907  -1.658  1.00  0.00           H  
HETATM   39  H7  UNL     1       6.179   1.848  -1.251  1.00  0.00           H  
HETATM   40  H8  UNL     1       1.234  -1.888   0.640  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.204   0.779   0.371  1.00  0.00           H  
HETATM   42  H10 UNL     1       1.425   0.444   2.227  1.00  0.00           H  
HETATM   43  H11 UNL     1      -0.259   0.407   2.849  1.00  0.00           H  
HETATM   44  H12 UNL     1       1.378  -1.376   3.463  1.00  0.00           H  
HETATM   45  H13 UNL     1      -1.949   0.455  -0.407  1.00  0.00           H  
HETATM   46  H14 UNL     1      -4.184   0.418  -1.191  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.003   0.338   0.649  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.498  -1.601  -1.174  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.434  -1.695   0.609  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.865  -0.049  -2.238  1.00  0.00           H  
HETATM   51  H19 UNL     1      -8.901   1.386  -2.087  1.00  0.00           H  
HETATM   52  H20 UNL     1     -10.498   2.556  -0.646  1.00  0.00           H  
HETATM   53  H21 UNL     1      -8.581   1.304   2.206  1.00  0.00           H  
HETATM   54  H22 UNL     1      -6.598  -0.096   1.993  1.00  0.00           H  
HETATM   55  H23 UNL     1      -1.553  -1.800  -2.265  1.00  0.00           H  
HETATM   56  H24 UNL     1      -1.595   0.519  -2.656  1.00  0.00           H  
HETATM   57  H25 UNL     1       0.995  -1.502  -2.097  1.00  0.00           H  
HETATM   58  H26 UNL     1      -0.566  -3.307  -1.764  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6    6   11
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   10
CONECT    9   37
CONECT   10   11   11   38
CONECT   11   39
CONECT   12   13
CONECT   13   14   31   40
CONECT   14   15   17   41
CONECT   15   16   42   43
CONECT   16   44
CONECT   17   18
CONECT   18   19   29   45
CONECT   19   20
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   23   28
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   26   27
CONECT   26   52
CONECT   27   28   28   53
CONECT   28   54
CONECT   29   30   31   55
CONECT   30   56
CONECT   31   32   57
CONECT   32   58
END

HMDB0038748
     RDKit          3D
Osmanthuside A
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.4586   -1.7074    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -0.7244    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    0.0334   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -0.3485    0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577    0.3229    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1411   -0.1565    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.4407    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638    1.5423   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    2.2016   -0.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137    2.0397   -1.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    1.4371   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.3607   -0.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.0485   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -0.2153    0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.1189    2.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.3598    2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.9591    0.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8591   -0.6727   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.1700   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387   -0.2336   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353   -0.9868   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247   -0.1491   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2829    0.2755   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4047    1.0675   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8743    1.4394    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9978    2.2316    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2267    1.0227    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0932    0.2218    1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.0613   -1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.0398   -2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.6669   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614   -3.0558   -1.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4738    0.9098   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -1.2334    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0760   -1.0279    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2485    0.0308    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9571    2.9538   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3289    2.9075   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.8478   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339   -1.8885    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039    0.7789    0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    0.4441    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    0.4068    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.3762    3.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.4547   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837    0.4175   -1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    0.3377    0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4979   -1.6009   -1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336   -1.6947    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8653   -0.0494   -2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.3861   -2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4980    2.5559   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5807    1.3042    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982   -0.0956    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527   -1.7997   -2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.5192   -2.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946   -1.5024   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5662   -3.3069   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 18 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 11  5  1  0
 31 13  1  0
 28 22  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 27 53  1  0
 28 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₂₃H₂₆O₉

Average Molecular Weight

446.4471

Monoisotopic Molecular Weight

446.15768243

IUPAC Name

4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

97457-19-7

SMILES

OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C23H26O9/c24-13-18-22(32-19(27)10-5-14-1-6-16(25)7-2-14)20(28)21(29)23(31-18)30-12-11-15-3-8-17(26)9-4-15/h1-10,18,20-26,28-29H,11-13H2/b10-5+

InChI Key

TXIKDCCKEBXQGU-BJMVGYQFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tyrosol derivative
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038748)
Cytoplasm (HMDB: HMDB0038748)

Source

Exogenous

Exogenous (HMDB: HMDB0038748)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

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
Water Solubility	0.39 g/L	ALOGPS
logP	1.31	ALOGPS
logP	2.15	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.57 m³·mol⁻¹	ChemAxon
Polarizability	46.29 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
DeepCCS	[M+H]+	202.972	30932474
DeepCCS	[M-H]-	200.614	30932474
DeepCCS	[M-2H]-	233.929	30932474
DeepCCS	[M+Na]+	209.434	30932474
AllCCS	[M+H]+	205.1	32859911
AllCCS	[M+H-H2O]+	203.0	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.6	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	199.7	32859911
AllCCS	[M+HCOO]-	200.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.08 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2011 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1969.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	152.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	423.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	387.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	322.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	879.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	447.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1248.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	300.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	176.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	31.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Osmanthuside A	OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	5707.4	Standard polar	33892256
Osmanthuside A	OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	4056.2	Standard non polar	33892256
Osmanthuside A	OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1	4264.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Osmanthuside A,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4205.4	Semi standard non polar	33892256
Osmanthuside A,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1	4159.0	Semi standard non polar	33892256
Osmanthuside A,1TMS,isomer #3	C[Si](C)(C)OC1C(OCCC2=CC=C(O)C=C2)OC(CO)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	4162.2	Semi standard non polar	33892256
Osmanthuside A,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OCCC2=CC=C(O)C=C2)OC(CO)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4167.6	Semi standard non polar	33892256
Osmanthuside A,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O)C2O)C=C1	4168.8	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4133.3	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)C=C1	4054.8	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4147.8	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4140.4	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	4135.1	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)C2O)C=C1	4078.2	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)C=C1	4064.3	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C)C=C1	4062.7	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O)C=C1	4055.9	Semi standard non polar	33892256
Osmanthuside A,2TMS,isomer #9	C[Si](C)(C)OC1C(OCCC2=CC=C(O)C=C2)OC(CO)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C	4098.7	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4039.7	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4006.0	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4020.2	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	4017.6	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4110.3	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	4048.2	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	4016.1	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C2O)C=C1	3989.2	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C(O)C2O[Si](C)(C)C)C=C1	3984.9	Semi standard non polar	33892256
Osmanthuside A,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	4013.3	Semi standard non polar	33892256
Osmanthuside A,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4005.4	Semi standard non polar	33892256
Osmanthuside A,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3997.4	Semi standard non polar	33892256
Osmanthuside A,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3971.2	Semi standard non polar	33892256
Osmanthuside A,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	4013.3	Semi standard non polar	33892256
Osmanthuside A,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C)C=C3)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3952.8	Semi standard non polar	33892256
Osmanthuside A,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C)C=C1	3962.4	Semi standard non polar	33892256
Osmanthuside A,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4472.7	Semi standard non polar	33892256
Osmanthuside A,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O)C=C1	4418.7	Semi standard non polar	33892256
Osmanthuside A,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=C(O)C=C2)OC(CO)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O	4435.2	Semi standard non polar	33892256
Osmanthuside A,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OCCC2=CC=C(O)C=C2)OC(CO)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4436.0	Semi standard non polar	33892256
Osmanthuside A,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O)C2O)C=C1	4451.8	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4604.7	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4578.7	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4643.1	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4631.3	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4632.2	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C2O)C=C1	4642.9	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4559.0	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4561.9	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4584.0	Semi standard non polar	33892256
Osmanthuside A,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=C(O)C=C2)OC(CO)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C1O[Si](C)(C)C(C)(C)C	4598.1	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4725.1	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4712.9	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4692.2	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4783.3	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O)C=C1	4762.3	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4742.2	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4709.4	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	4761.3	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C(=O)OC2C(CO)OC(OCCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	4750.0	Semi standard non polar	33892256
Osmanthuside A,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(CCOC2OC(CO)C(OC(=O)/C=C/C3=CC=C(O)C=C3)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	4697.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2492200000-076a3bc63073c6bd1666	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside A GC-MS (3 TMS) - 70eV, Positive	splash10-0002-1901225000-8ea8c6e32201af6bee51	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Osmanthuside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 10V, Positive-QTOF	splash10-0002-0642900000-49496f9f6ab8a10c2fa9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 20V, Positive-QTOF	splash10-007a-0911100000-2683142a9de4e5b8ea19	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 40V, Positive-QTOF	splash10-00di-0910000000-02807c3c1552ce06c81c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 10V, Negative-QTOF	splash10-0002-0762900000-38e2b671f9d5f244a853	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 20V, Negative-QTOF	splash10-08g1-2931100000-1f46194f5f9e5883f899	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 40V, Negative-QTOF	splash10-03dj-3900000000-6ad56bbf32122f8f944c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 10V, Positive-QTOF	splash10-052b-0729600000-09294e821ce7ce4875e4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 20V, Positive-QTOF	splash10-006t-1902200000-e13e010d903bd678b71d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 40V, Positive-QTOF	splash10-00xr-1900000000-e783637703c6811ba49c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 10V, Negative-QTOF	splash10-056s-0749300000-e6b3379094f53d6da84c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 20V, Negative-QTOF	splash10-0aor-0954000000-fe599013f93083f72f2a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Osmanthuside A 40V, Negative-QTOF	splash10-014i-3930000000-f2b023f7f72bd5e8f2ff	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018161

KNApSAcK ID

C00057713

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752450

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Osmanthuside A (HMDB0038748)

MOL for HMDB0038748 (Osmanthuside A)

3D MOL for HMDB0038748 (Osmanthuside A)

3D SDF for HMDB0038748 (Osmanthuside A)

3D-SDF for HMDB0038748 (Osmanthuside A)

PDB for HMDB0038748 (Osmanthuside A)

3D PDB for HMDB0038748 (Osmanthuside A)

SMILES for HMDB0038748 (Osmanthuside A)

INCHI for HMDB0038748 (Osmanthuside A)

Structure for HMDB0038748 (Osmanthuside A)

3D Structure for HMDB0038748 (Osmanthuside A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra