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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:51:45 UTC

Update Date

2022-03-07 02:56:55 UTC

HMDB ID

HMDB0041197

Secondary Accession Numbers

HMDB41197

Metabolite Identification

Common Name

Edulisin III

Description

Edulisin III belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Edulisin III has been detected, but not quantified in, green vegetables. This could make edulisin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Edulisin III.

Structure

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


  Mrv0541 05061312272D          

 28 30  0  0  0  0            999 V2000
    1.7675    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    3.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    2.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 23 15  2  0  0  0  0
 24 20  2  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0041197
     RDKit          3D
Edulisin III
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1763   -0.7916   -3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -0.2716   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -1.4086   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.3063   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -0.9599   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.3058    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -0.1538   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.2399    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    1.7120    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.9709    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    3.2986    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    4.3280    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    4.0265    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.0404    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    4.6973    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    3.3802   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    3.0983   -0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.4623    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    2.7179    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.7689    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -0.0502    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -1.4753    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.0391    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -2.2476   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -1.5979    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -2.7886    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -2.8688    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -3.8440    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    0.0118   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.6206   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -1.1394   -4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    0.3941   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.3551   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -2.0108   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -3.0570   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -1.7585   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -2.8779   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.1690    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.5218    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    5.3476    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    6.0611    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    5.4481   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    0.4096   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -2.5914    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -1.1897    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -2.7241    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -1.5213   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -3.0183   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -2.7759    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -2.0714    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -3.8478    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -2.8082    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END


  Mrv0541 05061312272D          

 28 30  0  0  0  0            999 V2000
    1.7675    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    0.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4820    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    4.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    4.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1964    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212   -0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8741    3.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3927   -1.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    3.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    2.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6456    2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    3.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    1.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 23 15  2  0  0  0  0
 24 20  2  0  0  0  0
 25 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041197

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3

> <INCHI_KEY>
UBLBUWKMSDCDLT-UHFFFAOYSA-N

> <FORMULA>
C21H24O7

> <MOLECULAR_WEIGHT>
388.4111

> <EXACT_MASS>
388.152203122

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15090380367231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 2-methylbutanoate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.383739070999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9047493729965845

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
99.65379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[2-(acetyloxy)propan-2-yl]-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041197
     RDKit          3D
Edulisin III
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1763   -0.7916   -3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -0.2716   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -1.4086   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.3063   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -0.9599   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.3058    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -0.1538   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.2399    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    1.7120    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.9709    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    3.2986    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    4.3280    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    4.0265    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.0404    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    4.6973    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    3.3802   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    3.0983   -0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.4623    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    2.7179    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.7689    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -0.0502    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -1.4753    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.0391    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -2.2476   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -1.5979    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -2.7886    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -2.8688    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -3.8440    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    0.0118   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.6206   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -1.1394   -4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    0.3941   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.3551   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -2.0108   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -3.0570   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -1.7585   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -2.8779   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.1690    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.5218    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    5.3476    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    6.0611    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    5.4481   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    0.4096   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -2.5914    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -1.1897    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -2.7241    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -1.5213   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -3.0183   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -2.7759    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -2.0714    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -3.8478    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -2.8082    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 21 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
 27 51  1  0
 27 52  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.299   2.776   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.967   1.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.624   0.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.188   1.093   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.201   1.733   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.633   3.546   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.081   8.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.544   8.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.111   6.862   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.037   8.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.967   2.776   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.480  -0.570   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.574   7.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.635   5.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.562   7.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.129   5.077   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.098   6.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.968   3.546   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.375   2.919   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.300   3.546   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.695   1.413   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.800  -2.076   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.055   6.726   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.300   5.086   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.405   4.064   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.592   5.901   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.634   2.776   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.015  -0.094   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6    1   11                                                       
CONECT    7    9   13                                                       
CONECT    8   10   13                                                       
CONECT    9    7   14                                                       
CONECT   10    8   15                                                       
CONECT   11    2    6   20                                                  
CONECT   12    3   22   28                                                  
CONECT   13    7    8   17                                                  
CONECT   14    9   16   25                                                  
CONECT   15   10   23   26                                                  
CONECT   16   14   17   18                                                  
CONECT   17   13   16   26                                                  
CONECT   18   16   19   27                                                  
CONECT   19   18   21   25                                                  
CONECT   20   11   24   27                                                  
CONECT   21    4    5   19   28                                             
CONECT   22   12                                                            
CONECT   23   15                                                            
CONECT   24   20                                                            
CONECT   25   14   19                                                       
CONECT   26   15   17                                                       
CONECT   27   18   20                                                       
CONECT   28   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0041197
HETATM    1  C1  UNL     1       4.176  -0.792  -3.111  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.199  -0.272  -2.086  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.566  -1.409  -1.323  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.829  -2.306  -2.304  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.708  -0.960  -0.220  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.958  -1.306   0.986  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.591  -0.154  -0.364  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.187   0.240   0.729  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.212   1.712   0.931  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.423   1.971   1.531  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.702   3.299   1.838  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.825   4.328   1.565  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.390   4.027   0.957  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.292   5.040   0.670  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.482   4.697   0.068  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.744   3.380  -0.229  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.846   3.098  -0.782  1.00  0.00           O  
HETATM   18  O4  UNL     1       1.854   2.462   0.065  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.692   2.718   0.642  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.136   0.769   1.704  1.00  0.00           O  
HETATM   21  C16 UNL     1      -1.639  -0.050   0.628  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.032  -1.475   0.781  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.530  -2.039   2.083  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.439  -2.248  -0.372  1.00  0.00           C  
HETATM   25  O6  UNL     1      -3.456  -1.598   0.800  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.125  -2.789   0.927  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.622  -2.869   0.943  1.00  0.00           C  
HETATM   28  O7  UNL     1      -3.474  -3.844   1.034  1.00  0.00           O  
HETATM   29  H1  UNL     1       4.875   0.012  -3.432  1.00  0.00           H  
HETATM   30  H2  UNL     1       4.795  -1.621  -2.677  1.00  0.00           H  
HETATM   31  H3  UNL     1       3.657  -1.139  -4.038  1.00  0.00           H  
HETATM   32  H4  UNL     1       3.761   0.394  -1.408  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.461   0.355  -2.619  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.396  -2.011  -0.901  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.285  -3.057  -1.665  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.034  -1.759  -2.847  1.00  0.00           H  
HETATM   37  H9  UNL     1       2.505  -2.878  -2.939  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.187  -0.169   1.700  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.655   3.522   2.314  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.067   5.348   1.814  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.059   6.061   0.914  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.238   5.448  -0.186  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.063   0.410  -0.290  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.308  -2.591   2.618  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.239  -1.190   2.737  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.696  -2.724   1.877  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.148  -1.521  -1.153  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.138  -3.018  -0.760  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.524  -2.776   0.021  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.046  -2.071   0.329  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.916  -3.848   0.526  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.978  -2.808   1.971  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    5   34
CONECT    4   35   36   37
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   21   38
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   39
CONECT   12   13   40
CONECT   13   14   19   19
CONECT   14   15   15   41
CONECT   15   16   42
CONECT   16   17   17   18
CONECT   18   19
CONECT   20   21
CONECT   21   22   43
CONECT   22   23   24   25
CONECT   23   44   45   46
CONECT   24   47   48   49
CONECT   25   26
CONECT   26   27   28   28
CONECT   27   50   51   52
END

HMDB0041197
     RDKit          3D
Edulisin III
 52 54  0  0  0  0  0  0  0  0999 V2000
    4.1763   -0.7916   -3.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -0.2716   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5658   -1.4086   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -2.3063   -2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -0.9599   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -1.3058    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -0.1538   -0.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.2399    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    1.7120    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    1.9709    1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    3.2986    1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    4.3280    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895    4.0265    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    5.0404    0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    4.6973    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    3.3802   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    3.0983   -0.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.4623    0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    2.7179    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355    0.7689    1.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -0.0502    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0320   -1.4753    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -2.0391    2.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391   -2.2476   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -1.5979    0.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253   -2.7886    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220   -2.8688    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -3.8440    1.0339 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753    0.0118   -3.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -1.6206   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -1.1394   -4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    0.3941   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.3551   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -2.0108   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854   -3.0570   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0342   -1.7585   -2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -2.8779   -2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870   -0.1690    1.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    3.5218    2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672    5.3476    1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595    6.0611    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380    5.4481   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    0.4096   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082   -2.5914    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -1.1897    2.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960   -2.7241    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -1.5213   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385   -3.0183   -0.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -2.7759    0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -2.0714    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9164   -3.8478    0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -2.8082    1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 10 20  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-(2-Methylbutyryloxy)-4'-acetoxy-2',3'-dihydrooroselol	HMDB
8-[2-(Acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl 2-methylbutanoic acid	HMDB
Edulisin III	MeSH

Chemical Formula

C₂₁H₂₄O₇

Average Molecular Weight

388.4111

Monoisotopic Molecular Weight

388.152203122

IUPAC Name

8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl 2-methylbutanoate

Traditional Name

8-[2-(acetyloxy)propan-2-yl]-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl 2-methylbutanoate

CAS Registry Number

158515-39-0

SMILES

CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C21H24O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3

InChI Key

UBLBUWKMSDCDLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Alkyl aryl ether
Fatty acid ester
Pyranone
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041197)

Cellular substructure

Membrane (HMDB: HMDB0041197)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041197)

Source

Exogenous

Food

Food (HMDB: HMDB0041197)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0041197)

Not Available

Nutrient (HMDB: HMDB0041197)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	143 - 144 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.38 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.61	ALOGPS
logP	3.38	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.65 m³·mol⁻¹	ChemAxon
Polarizability	40.15 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
DarkChem	[M+H]+	191.654	31661259
DarkChem	[M-H]-	186.848	31661259
DeepCCS	[M+H]+	194.349	30932474
DeepCCS	[M-H]-	191.991	30932474
DeepCCS	[M-2H]-	226.164	30932474
DeepCCS	[M+Na]+	201.391	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	187.8	32859911
AllCCS	[M+NH4]+	192.9	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	197.2	32859911
AllCCS	[M+Na-2H]-	197.5	32859911
AllCCS	[M+HCOO]-	197.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Edulisin III	CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O	3696.3	Standard polar	33892256
Edulisin III	CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O	2522.4	Standard non polar	33892256
Edulisin III	CCC(C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(C)=O	2736.8	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 - Edulisin III GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbl-9233000000-0ce485d546ebb6a63eb7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Edulisin III 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 - Edulisin III 10V, Positive-QTOF	splash10-002r-3129000000-4c3dad85fccbd920aa9b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 20V, Positive-QTOF	splash10-002r-9224000000-ada9985261fc580fc82e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 40V, Positive-QTOF	splash10-0a4i-9400000000-d8ce17832713c3672b60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 10V, Negative-QTOF	splash10-052r-5229000000-01b700d49cce5fd82cb5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 20V, Negative-QTOF	splash10-0a4i-9125000000-f4745cf0b8192025ff65	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 40V, Negative-QTOF	splash10-0a4i-9100000000-60af66e530e96bf304f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 10V, Negative-QTOF	splash10-0a4i-9030000000-b274c0e1a092ac9319b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 20V, Negative-QTOF	splash10-0a4i-9113000000-51eced34ea21afb01436	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 40V, Negative-QTOF	splash10-0a4i-9210000000-38d15ea4120037d54b5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 10V, Positive-QTOF	splash10-004i-0059000000-9d547b1a3c908bdba236	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 20V, Positive-QTOF	splash10-004i-0195000000-240a2f379a519a8f83e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Edulisin III 40V, Positive-QTOF	splash10-004m-4290000000-b6dda6ad057adf578985	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB021096

KNApSAcK ID

C00019854

Chemspider ID

35015124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91736606

PDB ID

Not Available

ChEBI ID

175938

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1890391

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 Edulisin III (HMDB0041197)

MOL for HMDB0041197 (Edulisin III)

3D MOL for HMDB0041197 (Edulisin III)

3D SDF for HMDB0041197 (Edulisin III)

3D-SDF for HMDB0041197 (Edulisin III)

PDB for HMDB0041197 (Edulisin III)

3D PDB for HMDB0041197 (Edulisin III)

SMILES for HMDB0041197 (Edulisin III)

INCHI for HMDB0041197 (Edulisin III)

Structure for HMDB0041197 (Edulisin III)

3D Structure for HMDB0041197 (Edulisin III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra