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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:25:17 UTC

Update Date

2022-03-07 02:56:03 UTC

HMDB ID

HMDB0039068

Secondary Accession Numbers

HMDB39068

Metabolite Identification

Common Name

(R)-Byakangelicinn 2'-(3-methylbutanoate)

Description

(R)-Byakangelicinn 2'-(3-methylbutanoate) belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group (R)-Byakangelicinn 2'-(3-methylbutanoate) has been detected, but not quantified in, a few different foods, such as fats and oils, green vegetables, and herbs and spices. This could make (R)-byakangelicinn 2'-(3-methylbutanoate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-Byakangelicinn 2'-(3-methylbutanoate).

Structure

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


  Mrv0541 02241208072D          

 30 32  0  0  0  0            999 V2000
    2.9929    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0039068
     RDKit          3D
(R)-Byakangelicinn 2'-(3-methylbutanoate)
 56 58  0  0  0  0  0  0  0  0999 V2000
   -6.7797    0.1289   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    1.0082    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.8436    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    1.4368   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    2.2372   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    2.5710   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    2.0155   -1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.3192   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.5664    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.4184    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.0639    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.3559   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.7505   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.0136   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.0179   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.3402   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    0.5400    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    1.9987    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    0.1593    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.4690   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -1.7899   -2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.0634   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -2.6596   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.0363    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -0.7650    2.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.3360    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -2.0216    4.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -1.2426    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324   -0.4888    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    0.0975    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -0.7924   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -0.1595   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361    0.6473   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    2.5187   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    3.1979   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.5224    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -1.1045    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.5421   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.3189   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707   -1.3821    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    0.3705    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5222    2.4923    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    2.5141    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    2.1777   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    0.7453    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    0.5135    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907   -0.9245    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -2.6715   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.9427   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.0580   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.2769   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.7182   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -0.0227   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -2.7502   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.7200    3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.3616    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30  3  1  0
  8  4  1  0
 30 24  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
M  END


  Mrv0541 02241208072D          

 30 32  0  0  0  0            999 V2000
    2.9929    1.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8311    1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    0.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885    1.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963    0.0267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9435    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828   -1.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5075   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9143    0.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -1.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  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
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039068

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-12(2)10-17(24)29-15(22(3,4)25)11-28-21-19-14(8-9-27-19)18(26-5)13-6-7-16(23)30-20(13)21/h6-9,12,15,25H,10-11H2,1-5H3

> <INCHI_KEY>
BMKRDVAEOSDNPJ-UHFFFAOYSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.437

> <EXACT_MASS>
418.162767808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.294129373695455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.8771042423333344

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.22747965779487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0683715355350882

> <JCHEM_POLAR_SURFACE_AREA>
104.43

> <JCHEM_REFRACTIVITY>
107.55589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-1-({4-methoxy-7-oxofuro[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039068
     RDKit          3D
(R)-Byakangelicinn 2'-(3-methylbutanoate)
 56 58  0  0  0  0  0  0  0  0999 V2000
   -6.7797    0.1289   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    1.0082    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.8436    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    1.4368   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    2.2372   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    2.5710   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    2.0155   -1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.3192   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.5664    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.4184    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.0639    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.3559   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.7505   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.0136   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.0179   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.3402   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    0.5400    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    1.9987    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    0.1593    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.4690   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -1.7899   -2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.0634   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -2.6596   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.0363    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -0.7650    2.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.3360    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -2.0216    4.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -1.2426    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324   -0.4888    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    0.0975    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -0.7924   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -0.1595   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361    0.6473   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    2.5187   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    3.1979   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.5224    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -1.1045    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.5421   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.3189   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707   -1.3821    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    0.3705    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5222    2.4923    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    2.5141    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    2.1777   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    0.7453    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    0.5135    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907   -0.9245    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -2.6715   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.9427   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.0580   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.2769   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.7182   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -0.0227   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -2.7502   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.7200    3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.3616    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30  3  1  0
  8  4  1  0
 30 24  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  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       5.587   2.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.379   1.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.473   2.969   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.493   1.057   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.285   1.963   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.875   1.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   2.466   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   3.976   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.157   4.580   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.352   3.271   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.258   1.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.855   0.452   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.553   0.050   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.761   1.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.171   0.654   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.473  -0.855   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.466  -4.580   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.768  -3.070   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.379  -2.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.681  -1.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.573   0.050   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.063  -0.452   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.761  -1.963   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.587   0.654   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.983  -1.761   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.976  -1.761   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.473  -2.667   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.493  -2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.486  -2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.486  -3.674   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   24                                             
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    2   14   16                                                  
CONECT   16   15   26                                                       
CONECT   17   18                                                            
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    6   20   22                                                  
CONECT   22   12   21   23                                                  
CONECT   23   18   22                                                       
CONECT   24    2                                                            
CONECT   25   26   29                                                       
CONECT   26   16   25   27                                                  
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   25   28   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0039068
HETATM    1  C1  UNL     1      -6.780   0.129  -0.736  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.042   1.008   0.076  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.690   0.844   0.302  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.787   1.437  -0.534  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.974   2.237  -1.652  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.730   2.571  -2.123  1.00  0.00           C  
HETATM    7  O2  UNL     1      -1.852   2.015  -1.350  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.428   1.319  -0.375  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.908   0.566   0.679  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.632   0.418   0.873  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.575  -0.064   0.854  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.306  -0.356  -0.438  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.666  -0.751  -0.087  1.00  0.00           O  
HETATM   14  C10 UNL     1       3.743  -0.014  -0.497  1.00  0.00           C  
HETATM   15  O5  UNL     1       3.524   1.018  -1.186  1.00  0.00           O  
HETATM   16  C11 UNL     1       5.158  -0.340  -0.187  1.00  0.00           C  
HETATM   17  C12 UNL     1       5.694   0.540   0.924  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.650   1.999   0.585  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.166   0.159   1.104  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.708  -1.469  -1.246  1.00  0.00           C  
HETATM   21  C16 UNL     1       1.784  -1.790  -2.336  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.513  -1.063  -2.010  1.00  0.00           C  
HETATM   23  O6  UNL     1       0.577  -2.660  -0.551  1.00  0.00           O  
HETATM   24  C18 UNL     1      -2.848  -0.036   1.530  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.437  -0.765   2.553  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.284  -1.336   3.360  1.00  0.00           C  
HETATM   27  O8  UNL     1      -2.854  -2.022   4.322  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.656  -1.243   3.235  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.132  -0.489   2.178  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.195   0.098   1.349  1.00  0.00           C  
HETATM   31  H1  UNL     1      -6.206  -0.792  -0.991  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.762  -0.159  -0.275  1.00  0.00           H  
HETATM   33  H3  UNL     1      -7.036   0.647  -1.692  1.00  0.00           H  
HETATM   34  H4  UNL     1      -4.935   2.519  -2.043  1.00  0.00           H  
HETATM   35  H5  UNL     1      -2.591   3.198  -3.000  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.281   0.522   1.543  1.00  0.00           H  
HETATM   37  H7  UNL     1       0.576  -1.104   1.374  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.387   0.542  -1.022  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.808  -0.319  -1.081  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.171  -1.382   0.213  1.00  0.00           H  
HETATM   41  H11 UNL     1       5.115   0.371   1.836  1.00  0.00           H  
HETATM   42  H12 UNL     1       6.522   2.492   1.105  1.00  0.00           H  
HETATM   43  H13 UNL     1       4.740   2.514   0.991  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.797   2.178  -0.489  1.00  0.00           H  
HETATM   45  H15 UNL     1       7.607   0.745   1.947  1.00  0.00           H  
HETATM   46  H16 UNL     1       7.673   0.514   0.172  1.00  0.00           H  
HETATM   47  H17 UNL     1       7.291  -0.925   1.276  1.00  0.00           H  
HETATM   48  H18 UNL     1       1.435  -2.671  -2.910  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.862  -0.943  -3.033  1.00  0.00           H  
HETATM   50  H20 UNL     1       2.731  -2.058  -1.853  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.403  -1.277  -1.390  1.00  0.00           H  
HETATM   52  H22 UNL     1      -0.601  -1.718  -2.952  1.00  0.00           H  
HETATM   53  H23 UNL     1      -0.483  -0.023  -2.340  1.00  0.00           H  
HETATM   54  H24 UNL     1      -0.270  -2.750  -0.067  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.338  -1.720   3.909  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.178  -0.362   2.004  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   30
CONECT    4    5    8
CONECT    5    6    6   34
CONECT    6    7   35
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   24
CONECT   10   11
CONECT   11   12   36   37
CONECT   12   13   20   38
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   39   40
CONECT   17   18   19   41
CONECT   18   42   43   44
CONECT   19   45   46   47
CONECT   20   21   22   23
CONECT   21   48   49   50
CONECT   22   51   52   53
CONECT   23   54
CONECT   24   25   30   30
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   55
CONECT   29   30   56
END

HMDB0039068
     RDKit          3D
(R)-Byakangelicinn 2'-(3-methylbutanoate)
 56 58  0  0  0  0  0  0  0  0999 V2000
   -6.7797    0.1289   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424    1.0082    0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.8436    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    1.4368   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743    2.2372   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    2.5710   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518    2.0155   -1.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283    1.3192   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079    0.5664    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.4184    0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -0.0639    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.3559   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665   -0.7505   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -0.0136   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.0179   -1.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584   -0.3402   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6939    0.5400    0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6504    1.9987    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    0.1593    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.4690   -1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7842   -1.7899   -2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -1.0634   -2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -2.6596   -0.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -0.0363    1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -0.7650    2.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.3360    3.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -2.0216    4.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -1.2426    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1324   -0.4888    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    0.0975    1.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2061   -0.7924   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7619   -0.1595   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0361    0.6473   -1.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9350    2.5187   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    3.1979   -3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806    0.5224    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -1.1045    1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870    0.5421   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8080   -0.3189   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707   -1.3821    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    0.3705    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5222    2.4923    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7396    2.5141    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    2.1777   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6072    0.7453    1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6729    0.5135    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907   -0.9245    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346   -2.6715   -2.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -0.9427   -3.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7314   -2.0580   -1.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.2769   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011   -1.7182   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -0.0227   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -2.7502   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382   -1.7200    3.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1781   -0.3616    2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30  3  1  0
  8  4  1  0
 30 24  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  6 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 28 55  1  0
 29 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(R)-Byakangelicinn 2'-(3-methylbutanoic acid)	Generator
3-Hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₂₂H₂₆O₈

Average Molecular Weight

418.437

Monoisotopic Molecular Weight

418.162767808

IUPAC Name

3-hydroxy-1-({4-methoxy-7-oxo-7H-furo[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate

Traditional Name

3-hydroxy-1-({4-methoxy-7-oxofuro[3,2-g]chromen-9-yl}oxy)-3-methylbutan-2-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2

InChI Identifier

InChI=1S/C22H26O8/c1-12(2)10-17(24)29-15(22(3,4)25)11-28-21-19-14(8-9-27-19)18(26-5)13-6-7-16(23)30-20(13)21/h6-9,12,15,25H,10-11H2,1-5H3

InChI Key

BMKRDVAEOSDNPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

5-methoxypsoralens

Alternative Parents

Substituents

5-methoxypsoralen
Benzopyran
1-benzopyran
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Fatty acid ester
Fatty acyl
Benzenoid
Pyran
Heteroaromatic compound
Tertiary alcohol
Furan
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.039 g/L	ALOGPS
logP	3.53	ALOGPS
logP	2.88	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.23	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	104.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.56 m³·mol⁻¹	ChemAxon
Polarizability	43.29 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
DarkChem	[M+H]+	193.485	31661259
DarkChem	[M-H]-	195.612	31661259
DeepCCS	[M+H]+	195.381	30932474
DeepCCS	[M-H]-	193.023	30932474
DeepCCS	[M-2H]-	227.027	30932474
DeepCCS	[M+Na]+	202.16	30932474
AllCCS	[M+H]+	197.3	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	199.5	32859911
AllCCS	[M+Na]+	200.1	32859911
AllCCS	[M-H]-	202.2	32859911
AllCCS	[M+Na-2H]-	202.6	32859911
AllCCS	[M+HCOO]-	203.2	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.	6.88 minutes	32390414
Predicted by Siyang on May 30, 2022	15.9545 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2597.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	329.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	214.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	121.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	721.0 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	802.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1212.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.0 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	1752.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	460.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	407.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	258.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	428.9 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	8.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Byakangelicinn 2'-(3-methylbutanoate)	COC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2	4074.0	Standard polar	33892256
(R)-Byakangelicinn 2'-(3-methylbutanoate)	COC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2	2944.4	Standard non polar	33892256
(R)-Byakangelicinn 2'-(3-methylbutanoate)	COC1=C2C=CC(=O)OC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O)C2=C1C=CO2	3079.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(R)-Byakangelicinn 2'-(3-methylbutanoate),1TMS,isomer #1	COC1=C2C=COC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O[Si](C)(C)C)C2=C1C=CC(=O)O2	3108.9	Semi standard non polar	33892256
(R)-Byakangelicinn 2'-(3-methylbutanoate),1TBDMS,isomer #1	COC1=C2C=COC2=C(OCC(OC(=O)CC(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O2	3353.7	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 - (R)-Byakangelicinn 2'-(3-methylbutanoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9011100000-2ecc11de4087c73c9cf7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) GC-MS (1 TMS) - 70eV, Positive	splash10-053r-9411100000-a72cac9721cc28f5ab16	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 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 - (R)-Byakangelicinn 2'-(3-methylbutanoate) 10V, Positive-QTOF	splash10-014r-5025900000-1afb01587e18cc6b547b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 20V, Positive-QTOF	splash10-00ko-9113100000-35b102247b13dba81b1e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 40V, Positive-QTOF	splash10-015c-8192000000-271f69db21acfd974ae5	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 10V, Negative-QTOF	splash10-0159-3368900000-4d44d12315d7ca4b57e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 20V, Negative-QTOF	splash10-001i-1292000000-1f41810d84260cfb5699	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 40V, Negative-QTOF	splash10-01q0-4690000000-4c8a1f486fae49e2c8db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 10V, Negative-QTOF	splash10-014i-0104900000-a3a127daf1ecdd2a3941	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 20V, Negative-QTOF	splash10-0f8a-9571000000-8c71c7e44e989bb62ba8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 40V, Negative-QTOF	splash10-03di-3090000000-6c92925a43b32c0708c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 10V, Positive-QTOF	splash10-00lr-0096000000-ea800e4153294fe1e38e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 20V, Positive-QTOF	splash10-000x-9040000000-f158d500be53bcd5a106	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Byakangelicinn 2'-(3-methylbutanoate) 40V, Positive-QTOF	splash10-000x-9062000000-3e5ad44e798a1be052b3	2021-09-24	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

FDB018567

KNApSAcK ID

Not Available

Chemspider ID

35014737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53495985

PDB ID

Not Available

ChEBI ID

168843

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.. .

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

(R)-Byakangelicinn 2'-(3-methylbutanoate) → Mukurozidiol	details

Showing metabocard for (R)-Byakangelicinn 2'-(3-methylbutanoate) (HMDB0039068)

MOL for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

3D MOL for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

3D SDF for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

3D-SDF for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

PDB for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

3D PDB for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

SMILES for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

INCHI for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

Structure for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

3D Structure for HMDB0039068 ((R)-Byakangelicinn 2'-(3-methylbutanoate))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions