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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:59 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040691

Secondary Accession Numbers

HMDB40691

Metabolite Identification

Common Name

3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol

Description

3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 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. 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 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 3'-(1''-(3-methylbutanoyl))-angeloyl vaginidiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol.

Structure

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


  Mrv0541 05061312032D          

 31 33  0  0  0  0            999 V2000
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 27 23  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 18  1  0  0  0  0
 31 24  1  0  0  0  0
M  END

HMDB0040691
     RDKit          3D
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.4757    3.2046   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    3.1667    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    2.2318    1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    2.2598    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    1.2188    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.3726    2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.1797    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.2386    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.6491   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.3795   -1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.0633   -3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.0391   -3.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.3230   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -3.2920   -2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -3.5495   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -2.8237   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -3.0368    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.9053   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.6331   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.6109   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.8212    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.2055    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -1.2374    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.1867    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.7877    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.4152    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -0.4657    1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    0.9923    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.1062   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -1.2574    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537    0.7666   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    3.4151   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    2.2947   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    4.0586   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    3.9173    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    1.2718    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    3.0181    3.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    2.3581    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.4259    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.8630   -3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.5983   -4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -3.8364   -3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -4.3087   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.9337    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.7062    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -1.3016   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -1.8487    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.8396    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.8516    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.5269    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    1.0359    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    2.0001    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    0.0482   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -1.2384    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -1.7038    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -1.9410   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.1422   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614    0.8855    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    1.7681   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
M  END


  Mrv0541 05061312032D          

 31 33  0  0  0  0            999 V2000
    0.3230   -1.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9267   -1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7959    0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186   -2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896   -0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -1.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -1.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0626   -0.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 14  1  0  0  0  0
 24  5  1  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 26 18  2  0  0  0  0
 27 23  2  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 18  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040691

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7-

> <INCHI_KEY>
HQKAYCHMYMSSEQ-AUWJEWJLSA-N

> <FORMULA>
C24H28O7

> <MOLECULAR_WEIGHT>
428.4749

> <EXACT_MASS>
428.18350325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.42413527190493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
4.899583713333333

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.903117311092668

> <JCHEM_POLAR_SURFACE_AREA>
88.13000000000001

> <JCHEM_REFRACTIVITY>
114.30619999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040691
     RDKit          3D
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.4757    3.2046   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    3.1667    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    2.2318    1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    2.2598    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    1.2188    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.3726    2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.1797    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.2386    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.6491   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.3795   -1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.0633   -3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.0391   -3.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.3230   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -3.2920   -2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -3.5495   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -2.8237   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -3.0368    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.9053   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.6331   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.6109   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.8212    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.2055    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -1.2374    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.1867    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.7877    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.4152    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -0.4657    1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    0.9923    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.1062   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -1.2574    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537    0.7666   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    3.4151   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    2.2947   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    4.0586   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    3.9173    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    1.2718    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    3.0181    3.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    2.3581    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.4259    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.8630   -3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.5983   -4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -3.8364   -3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -4.3087   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.9337    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.7062    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -1.3016   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -1.8487    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.8396    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.8516    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.5269    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    1.0359    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    2.0001    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    0.0482   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -1.2384    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -1.7038    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -1.9410   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.1422   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614    0.8855    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    1.7681   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  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       0.603  -3.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.260   2.992   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.521   0.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.305  -4.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.330  -2.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.952   0.578   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.715  -4.353   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.956   3.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.606   2.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.495   3.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.206   0.818   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.855   0.725   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.212   1.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.193  -3.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.145   2.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.223   1.983   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.522  -0.539   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.807  -0.815   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.412   0.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.873   0.722   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.406  -0.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.832   0.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.560  -2.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.141  -0.731   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.289  -1.848   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.116  -1.626   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.449  -1.362   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       6.719   1.616   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.062  -0.587   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.039  -1.998   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.450  -1.543   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   24                                                            
CONECT    6   24                                                            
CONECT    7    1   14                                                       
CONECT    8   10   15                                                       
CONECT    9   11   15                                                       
CONECT   10    8   16                                                       
CONECT   11    9   17                                                       
CONECT   12   13   18                                                       
CONECT   13    2    3   12                                                  
CONECT   14    4    7   23                                                  
CONECT   15    8    9   20                                                  
CONECT   16   10   19   28                                                  
CONECT   17   11   25   29                                                  
CONECT   18   12   26   31                                                  
CONECT   19   16   20   21                                                  
CONECT   20   15   19   29                                                  
CONECT   21   19   22   30                                                  
CONECT   22   21   24   28                                                  
CONECT   23   14   27   30                                                  
CONECT   24    5    6   22   31                                             
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   23                                                            
CONECT   28   16   22                                                       
CONECT   29   17   20                                                       
CONECT   30   21   23                                                       
CONECT   31   18   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0040691
HETATM    1  C1  UNL     1      -3.476   3.205  -0.590  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.416   3.167   0.566  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.268   2.232   1.489  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.251   2.260   2.619  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.218   1.219   1.439  1.00  0.00           C  
HETATM    6  O1  UNL     1      -3.146   0.373   2.348  1.00  0.00           O  
HETATM    7  O2  UNL     1      -2.316   1.180   0.418  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.270   0.239   0.286  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.490  -0.649  -0.904  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.550  -0.380  -1.858  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.522  -1.063  -3.070  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.449  -2.039  -3.347  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.406  -2.323  -2.393  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.374  -3.292  -2.596  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.315  -3.549  -1.622  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.267  -2.824  -0.451  1.00  0.00           C  
HETATM   17  O3  UNL     1      -5.124  -3.037   0.473  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.330  -1.905  -0.287  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.420  -1.633  -1.190  1.00  0.00           C  
HETATM   20  O5  UNL     1       0.249   0.611  -1.364  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.061   0.821   0.024  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.191   0.206   0.827  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.252  -1.237   0.354  1.00  0.00           C  
HETATM   24  C19 UNL     1       0.957   0.187   2.283  1.00  0.00           C  
HETATM   25  O6  UNL     1       2.419   0.788   0.440  1.00  0.00           O  
HETATM   26  C20 UNL     1       3.615   0.415   1.024  1.00  0.00           C  
HETATM   27  O7  UNL     1       3.523  -0.466   1.916  1.00  0.00           O  
HETATM   28  C21 UNL     1       4.929   0.992   0.651  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.694   0.106  -0.308  1.00  0.00           C  
HETATM   30  C23 UNL     1       5.977  -1.257   0.270  1.00  0.00           C  
HETATM   31  C24 UNL     1       7.054   0.767  -0.541  1.00  0.00           C  
HETATM   32  H1  UNL     1      -2.445   3.415  -0.253  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.573   2.295  -1.205  1.00  0.00           H  
HETATM   34  H3  UNL     1      -3.754   4.059  -1.260  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.220   3.917   0.632  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.188   1.272   3.128  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.002   3.018   3.365  1.00  0.00           H  
HETATM   38  H7  UNL     1      -6.286   2.358   2.231  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.351  -0.426   1.163  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.216  -0.863  -3.837  1.00  0.00           H  
HETATM   41  H10 UNL     1      -1.477  -2.598  -4.262  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.367  -3.836  -3.538  1.00  0.00           H  
HETATM   43  H12 UNL     1      -5.063  -4.309  -1.796  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.076   1.934   0.165  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.247  -1.706   0.482  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.474  -1.302  -0.731  1.00  0.00           H  
HETATM   47  H16 UNL     1       1.960  -1.849   0.911  1.00  0.00           H  
HETATM   48  H17 UNL     1       1.624   0.840   2.879  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.978  -0.852   2.664  1.00  0.00           H  
HETATM   50  H19 UNL     1      -0.108   0.527   2.462  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.532   1.036   1.587  1.00  0.00           H  
HETATM   52  H21 UNL     1       4.864   2.000   0.232  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.193   0.048  -1.295  1.00  0.00           H  
HETATM   54  H23 UNL     1       6.854  -1.238   0.958  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.094  -1.704   0.720  1.00  0.00           H  
HETATM   56  H25 UNL     1       6.289  -1.941  -0.568  1.00  0.00           H  
HETATM   57  H26 UNL     1       7.688   0.142  -1.216  1.00  0.00           H  
HETATM   58  H27 UNL     1       7.561   0.886   0.432  1.00  0.00           H  
HETATM   59  H28 UNL     1       6.869   1.768  -0.959  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   35
CONECT    3    4    5
CONECT    4   36   37   38
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   21   39
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   40
CONECT   12   13   41
CONECT   13   14   19   19
CONECT   14   15   15   42
CONECT   15   16   43
CONECT   16   17   17   18
CONECT   18   19
CONECT   20   21
CONECT   21   22   44
CONECT   22   23   24   25
CONECT   23   45   46   47
CONECT   24   48   49   50
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   51   52
CONECT   29   30   31   53
CONECT   30   54   55   56
CONECT   31   57   58   59
END

HMDB0040691
     RDKit          3D
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol
 59 61  0  0  0  0  0  0  0  0999 V2000
   -3.4757    3.2046   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    3.1667    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    2.2318    1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2509    2.2598    2.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    1.2188    1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.3726    2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164    1.1797    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.2386    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -0.6491   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495   -0.3795   -1.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223   -1.0633   -3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -2.0391   -3.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056   -2.3230   -2.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -3.2920   -2.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3147   -3.5495   -1.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668   -2.8237   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -3.0368    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.9053   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.6331   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2494    0.6109   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    0.8212    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    0.2055    0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -1.2374    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.1867    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    0.7877    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    0.4152    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232   -0.4657    1.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289    0.9923    0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944    0.1062   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -1.2574    0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0537    0.7666   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4453    3.4151   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728    2.2947   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542    4.0586   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    3.9173    0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    1.2718    3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024    3.0181    3.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2856    2.3581    2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.4259    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -0.8630   -3.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.5983   -4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -3.8364   -3.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -4.3087   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0758    1.9337    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469   -1.7062    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -1.3016   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -1.8487    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.8396    2.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780   -0.8516    2.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1077    0.5269    2.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5324    1.0359    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637    2.0001    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    0.0482   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -1.2384    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944   -1.7038    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -1.9410   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.1422   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614    0.8855    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8691    1.7681   -0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 21  8  1  0
 19  9  1  0
 19 13  2  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  8 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 21 44  1  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  0
 31 58  1  0
 31 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-H]chromen-9-yl (2Z)-2-methylbut-2-enoic acid	HMDB

Chemical Formula

C₂₄H₂₈O₇

Average Molecular Weight

428.4749

Monoisotopic Molecular Weight

428.18350325

IUPAC Name

8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

Traditional Name

8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate

CAS Registry Number

143061-67-0

SMILES

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

InChI Identifier

InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7-

InChI Key

HQKAYCHMYMSSEQ-AUWJEWJLSA-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
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040691)
Cell membrane (HMDB: HMDB0040691)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040691)

Source

Exogenous

Exogenous (HMDB: HMDB0040691)

Food

Food (HMDB: HMDB0040691)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0040691)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040691)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	67 - 70 °C	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	0.0046 g/L	ALOGPS
logP	4.79	ALOGPS
logP	4.9	ChemAxon
logS	-5	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	8	ChemAxon
Refractivity	114.31 m³·mol⁻¹	ChemAxon
Polarizability	45.42 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]+	202.199	31661259
DarkChem	[M-H]-	193.377	31661259
DeepCCS	[M+H]+	208.915	30932474
DeepCCS	[M-H]-	206.52	30932474
DeepCCS	[M-2H]-	239.404	30932474
DeepCCS	[M+Na]+	214.828	30932474
AllCCS	[M+H]+	202.1	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.2	32859911
AllCCS	[M+Na]+	204.8	32859911
AllCCS	[M-H]-	208.1	32859911
AllCCS	[M+Na-2H]-	208.5	32859911
AllCCS	[M+HCOO]-	209.2	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.	9.44 minutes	32390414
Predicted by Siyang on May 30, 2022	18.2117 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.3 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3100.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	408.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	230.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	193.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	94.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	789.0 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	784.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	79.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1372.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	653.6 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	1736.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	467.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	445.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	237.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	347.6 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C	4254.0	Standard polar	33892256
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C	2871.1	Standard non polar	33892256
3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol	C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C	2957.4	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 - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-9212000000-91224d3a83d1004bc54c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 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 - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol , positive-QTOF	splash10-004i-0390000000-3cd61da1408a1292cbe0	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Positive-QTOF	splash10-004i-9227500000-e69aafe52f0fc28417e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Positive-QTOF	splash10-055o-9001000000-209bf9fc018d55f369d0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Positive-QTOF	splash10-0a4i-9200000000-59175dd2e76253b66361	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Negative-QTOF	splash10-0fc0-7737900000-16323d3835b19cf12778	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Negative-QTOF	splash10-0zi3-9536100000-1dd2751ef7cb5ea83c05	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Negative-QTOF	splash10-0zgj-9320000000-bf1e69aef0d4c08a0b50	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Negative-QTOF	splash10-0udi-4900000000-016bd84a811bb68fd9e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Negative-QTOF	splash10-0kai-9301100000-e7620cb558e6d588e2c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Negative-QTOF	splash10-0a4i-9100000000-5f2342924015dfafa546	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 10V, Positive-QTOF	splash10-004j-0095000000-14680a513de181608975	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 20V, Positive-QTOF	splash10-004i-2294000000-25a2d00b05439512963e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol 40V, Positive-QTOF	splash10-0a6v-7191000000-98297096402a6965c1bc	2021-09-25	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

FDB020493

KNApSAcK ID

Not Available

Chemspider ID

29814600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56776263

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol (HMDB0040691)

MOL for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

3D MOL for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

3D SDF for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

3D-SDF for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

PDB for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

3D PDB for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

SMILES for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

INCHI for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

Structure for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

3D Structure for HMDB0040691 (3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra