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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:18 UTC

Update Date

2022-03-07 02:52:38 UTC

HMDB ID

HMDB0030666

Secondary Accession Numbers

HMDB30666

Metabolite Identification

Common Name

Chalepin acetate

Description

Chalepin acetate, also known as rutamarin, belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Based on a literature review very few articles have been published on Chalepin acetate.

Structure

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


  Mrv0541 05061305252D          

 26 28  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 19  2  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0030666
     RDKit          3D
Chalepin acetate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.8921   -0.4356   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.1954   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.5395   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    2.4459   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    2.0486   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.4438   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.2314   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.0900    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -1.1286    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.2709    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.1460    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.0961    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.2190    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    2.3823    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    2.5179    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.6454    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.4731    2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.6842    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.6352    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -3.0898    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.1236   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.9782    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.3082    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    0.8609    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.0774    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -2.4092    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    0.0527   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -1.4021   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.2937   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    2.0428   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    2.4908   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    3.4614   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    1.3891    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    3.1017   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357    2.0592   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.6890   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -2.0203   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9719    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -2.2477    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.7913    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -3.2910    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -3.3277   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.9526   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -0.7946   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.2929   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    1.5242    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    0.0100    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.3844    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -3.0435    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -3.0694    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 18 26  1  0
 15  6  1  0
 13  8  1  0
 26 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
M  END


  Mrv0541 05061305252D          

 26 28  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0149   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 23 19  2  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26 12  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030666

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3

> <INCHI_KEY>
AWMHMGFGCLBSAY-UHFFFAOYSA-N

> <FORMULA>
C21H24O5

> <MOLECULAR_WEIGHT>
356.4123

> <EXACT_MASS>
356.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.12281466237698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
3.741285066666667

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.884831526176158

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
98.11929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030666
     RDKit          3D
Chalepin acetate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.8921   -0.4356   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.1954   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.5395   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    2.4459   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    2.0486   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.4438   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.2314   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.0900    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -1.1286    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.2709    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.1460    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.0961    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.2190    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    2.3823    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    2.5179    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.6454    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.4731    2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.6842    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.6352    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -3.0898    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.1236   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.9782    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.3082    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    0.8609    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.0774    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -2.4092    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    0.0527   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -1.4021   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.2937   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    2.0428   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    2.4908   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    3.4614   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    1.3891    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    3.1017   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357    2.0592   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.6890   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -2.0203   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9719    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -2.2477    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.7913    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -3.2910    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -3.3277   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.9526   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -0.7946   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.2929   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    1.5242    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    0.0100    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.3844    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -3.0435    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -3.0694    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 18 26  1  0
 15  6  1  0
 13  8  1  0
 26 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.094  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.244  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.244   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.554  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.784  -1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.784   0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   20                                                            
CONECT    4   20                                                            
CONECT    5   21                                                            
CONECT    6   21                                                            
CONECT    7    1   20                                                       
CONECT    8   13   14                                                       
CONECT    9   13   15                                                       
CONECT   10   14   18                                                       
CONECT   11   16   17                                                       
CONECT   12    2   22   26                                                  
CONECT   13    8    9   17                                                  
CONECT   14    8   10   16                                                  
CONECT   15    9   19   20                                                  
CONECT   16   11   14   24                                                  
CONECT   17   11   13   25                                                  
CONECT   18   10   21   24                                                  
CONECT   19   15   23   25                                                  
CONECT   20    3    4    7   15                                             
CONECT   21    5    6   18   26                                             
CONECT   22   12                                                            
CONECT   23   19                                                            
CONECT   24   16   18                                                       
CONECT   25   17   19                                                       
CONECT   26   12   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0030666
HETATM    1  C1  UNL     1      -5.892  -0.436  -1.407  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.781   0.195  -1.749  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.390   1.539  -1.224  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.168   2.446  -2.434  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.512   2.049  -0.360  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.106   1.444  -0.532  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.457   0.231  -0.449  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.242   0.090   0.193  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.603  -1.129   0.269  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.629  -1.271   0.920  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.171  -0.146   1.477  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.520   1.096   1.399  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.690   1.219   0.756  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.319   2.382   0.673  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.480   2.518   0.060  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.043   3.645   0.004  1.00  0.00           O  
HETATM   17  O3  UNL     1       2.367  -0.473   2.064  1.00  0.00           O  
HETATM   18  C15 UNL     1       2.808  -1.684   1.556  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.773  -1.635   0.421  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.155  -3.090   0.116  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.126  -1.124  -0.857  1.00  0.00           C  
HETATM   22  O4  UNL     1       4.954  -0.978   0.723  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.171   0.308   1.096  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.525   0.861   1.395  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.213   1.077   1.199  1.00  0.00           O  
HETATM   26  C21 UNL     1       1.534  -2.409   1.159  1.00  0.00           C  
HETATM   27  H1  UNL     1      -6.557   0.053  -0.705  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.097  -1.402  -1.832  1.00  0.00           H  
HETATM   29  H3  UNL     1      -4.114  -0.294  -2.453  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.772   2.043  -3.263  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.102   2.491  -2.718  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.556   3.461  -2.216  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.615   1.389   0.502  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.306   3.102  -0.079  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.436   2.059  -0.985  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.864  -0.689  -0.884  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.030  -2.020  -0.171  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.962   1.972   1.844  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.300  -2.248   2.387  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.500  -3.791   0.670  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.179  -3.291   0.505  1.00  0.00           H  
HETATM   42  H16 UNL     1       4.073  -3.328  -0.964  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.551  -1.953  -1.319  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.872  -0.795  -1.595  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.436  -0.293  -0.683  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.422   1.524   2.263  1.00  0.00           H  
HETATM   47  H21 UNL     1       7.159   0.010   1.665  1.00  0.00           H  
HETATM   48  H22 UNL     1       6.875   1.384   0.481  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.213  -3.044   2.015  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.646  -3.069   0.291  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4    5    6
CONECT    4   30   31   32
CONECT    5   33   34   35
CONECT    6    7    7   15
CONECT    7    8   36
CONECT    8    9    9   13
CONECT    9   10   37
CONECT   10   11   11   26
CONECT   11   12   17
CONECT   12   13   13   38
CONECT   13   14
CONECT   14   15
CONECT   15   16   16
CONECT   17   18
CONECT   18   19   26   39
CONECT   19   20   21   22
CONECT   20   40   41   42
CONECT   21   43   44   45
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   46   47   48
CONECT   26   49   50
END

HMDB0030666
     RDKit          3D
Chalepin acetate
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.8921   -0.4356   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    0.1954   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3900    1.5395   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1677    2.4459   -2.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    2.0486   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.4438   -0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.2314   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.0900    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -1.1286    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -1.2709    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.1460    1.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199    1.0961    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    1.2190    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    2.3823    0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    2.5179    0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    3.6454    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.4731    2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -1.6842    1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7735   -1.6352    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -3.0898    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257   -1.1236   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -0.9782    0.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    0.3082    1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5252    0.8609    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.0774    1.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -2.4092    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574    0.0527   -0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0967   -1.4021   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1142   -0.2937   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7720    2.0428   -3.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    2.4908   -2.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    3.4614   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    1.3891    0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    3.1017   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4357    2.0592   -0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.6890   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304   -2.0203   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9624    1.9719    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -2.2477    2.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -3.7913    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785   -3.2910    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0727   -3.3277   -0.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506   -1.9526   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -0.7946   -1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.2929   -0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    1.5242    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1589    0.0100    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8751    1.3844    0.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -3.0435    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465   -3.0694    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 18 26  1  0
 15  6  1  0
 13  8  1  0
 26 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  9 37  1  0
 12 38  1  0
 18 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 24 46  1  0
 24 47  1  0
 24 48  1  0
 26 49  1  0
 26 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chalepin acetic acid	Generator
Rutamarin	HMDB
2-[6-(2-Methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetic acid	HMDB

Chemical Formula

C₂₁H₂₄O₅

Average Molecular Weight

356.4123

Monoisotopic Molecular Weight

356.162373878

IUPAC Name

2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H,7H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

Traditional Name

2-[6-(2-methylbut-3-en-2-yl)-7-oxo-2H,3H-furo[3,2-g]chromen-2-yl]propan-2-yl acetate

CAS Registry Number

14882-94-1

SMILES

CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1

InChI Identifier

InChI=1S/C21H24O5/c1-7-20(3,4)15-9-13-8-14-10-18(21(5,6)26-12(2)22)24-16(14)11-17(13)25-19(15)23/h7-9,11,18H,1,10H2,2-6H3

InChI Key

AWMHMGFGCLBSAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030666)

Cellular substructure

Membrane (HMDB: HMDB0030666)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030666)

Source

Endogenous

Endogenous (HMDB: HMDB0030666)

Plant

Plant (HMDB: HMDB0030666)

Exogenous

Food

Food (HMDB: HMDB0030666)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	107 - 108 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.24 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	0.0042 g/L	ALOGPS
logP	4.73	ALOGPS
logP	3.74	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.12 m³·mol⁻¹	ChemAxon
Polarizability	39.12 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.101	31661259
DarkChem	[M-H]-	183.547	31661259
DeepCCS	[M+H]+	184.045	30932474
DeepCCS	[M-H]-	181.687	30932474
DeepCCS	[M-2H]-	215.643	30932474
DeepCCS	[M+Na]+	190.871	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chalepin acetate	CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1	3244.0	Standard polar	33892256
Chalepin acetate	CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1	2526.4	Standard non polar	33892256
Chalepin acetate	CC(=O)OC(C)(C)C1CC2=CC3=C(OC(=O)C(=C3)C(C)(C)C=C)C=C2O1	2617.8	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 - Chalepin acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-8094000000-728ba4b61073c46448c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalepin acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chalepin acetate 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalepin acetate , positive-QTOF	splash10-0a4m-0491000000-44662a0b30502e4bdad6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalepin acetate 40V, Negative-QTOF	splash10-05ot-6894000000-815fbb7191e68caef224	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalepin acetate 10V, Negative-QTOF	splash10-06r2-5895000000-be5bffc8f3b2d7325bc6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalepin acetate 20V, Positive-QTOF	splash10-0a4i-0093000000-b61aeaebc51216ddc88f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalepin acetate 10V, Positive-QTOF	splash10-0a4i-0019000000-9f0f6e3ac712c791babc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalepin acetate 40V, Positive-QTOF	splash10-0707-0490000000-c6da86bdb1165b6c432b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chalepin acetate 20V, Negative-QTOF	splash10-0bta-5894000000-193d0355e57707104969	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 10V, Positive-QTOF	splash10-0aos-3089000000-cdb6d4ac3e148551d4ed	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 20V, Positive-QTOF	splash10-014j-8093000000-75c90650ced00d4c6b2d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 40V, Positive-QTOF	splash10-014l-9270000000-6a5c2789f584fc59dccf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 10V, Negative-QTOF	splash10-0a4i-4029000000-b39c6150d86cfaad15ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 20V, Negative-QTOF	splash10-0a4i-9075000000-97d74242bc9a4a65f0dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 40V, Negative-QTOF	splash10-0a4i-9020000000-e724b2f3d11c6e4d54d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 10V, Negative-QTOF	splash10-0a4i-9030000000-8cee70b1bdde2cb4c452	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 20V, Negative-QTOF	splash10-0a4i-9020000000-a39ccb8c51c14bd71622	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 40V, Negative-QTOF	splash10-056u-6091000000-7bb7056a6eb5943403f2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 10V, Positive-QTOF	splash10-0a4j-0069000000-6bb341aab5505dcd8f4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 20V, Positive-QTOF	splash10-0100-0090000000-fb38e83da2e1923b65d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chalepin acetate 40V, Positive-QTOF	splash10-00pi-2091000000-24cd0444f8fc2682c842	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26948

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821891

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.. .

Enzymes

Enzyme Details

1. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Chalepin acetate → 2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one	details

Showing metabocard for Chalepin acetate (HMDB0030666)

MOL for HMDB0030666 (Chalepin acetate)

3D MOL for HMDB0030666 (Chalepin acetate)

3D SDF for HMDB0030666 (Chalepin acetate)

3D-SDF for HMDB0030666 (Chalepin acetate)

PDB for HMDB0030666 (Chalepin acetate)

3D PDB for HMDB0030666 (Chalepin acetate)

SMILES for HMDB0030666 (Chalepin acetate)

INCHI for HMDB0030666 (Chalepin acetate)

Structure for HMDB0030666 (Chalepin acetate)

3D Structure for HMDB0030666 (Chalepin acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions