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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:42:15 UTC

Update Date

2021-09-23 16:42:15 UTC

HMDB ID

HMDB0302299

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arctignan C

Description

Arctignan c is a member of the class of compounds known as dibenzylbutyrolactone lignans. Dibenzylbutyrolactone lignans are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety. Arctignan c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arctignan c can be found in burdock, which makes arctignan c a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241223392D          

 40 43  0  0  0  0            999 V2000
   -3.0097    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868   -0.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -1.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -1.2366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1848   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    3.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3397   -3.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6906   -3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1244   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9276   -0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7727    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1244    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178    1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    3.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    3.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  2  0  0  0  0
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 27 28  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0302299
     RDKit          3D
Arctignan C
 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.4390   -3.2960   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -1.9071   -2.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -1.1088   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739   -1.6118   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -0.7144    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.2182    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.6240    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.1064    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.9382    3.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.1216    2.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.3521    3.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4613    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.9999    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.0351    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.5072    2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.4722    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.9393    3.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    1.3861    4.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.9861    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.9708    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    1.5522   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    2.1271   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    1.4091   -2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    2.0753   -3.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.3105   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    3.4848   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9292    1.5880   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6058   -0.6660   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -1.6293   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -1.0022   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -2.3253   -0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7713    0.5674   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483    0.6358    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7677    0.2608   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    0.7333   -3.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8262   -3.7534   -3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0080   -2.1190    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7683   -2.4131    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.8553    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -2.5892    3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8189    3.3691    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8901    1.5231   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    2.6030   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6138   -3.8578   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2975   -0.3490   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 48  1  0
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 36 69  1  0
 37 70  1  0
 38 71  1  0
 40 72  1  0
M  END

  Mrv0541 02241223392D          

 40 43  0  0  0  0            999 V2000
   -3.0097    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0198    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8448    2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302299

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CC2COC(=O)C2CC2=CC(C(CO)C(=O)C3=CC=C(O)C(OC)=C3)=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3

> <INCHI_KEY>
CXFUYRRLYOTRBZ-UHFFFAOYSA-N

> <FORMULA>
C30H32O10

> <MOLECULAR_WEIGHT>
552.5691

> <EXACT_MASS>
552.199547244

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
57.02509974256121

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.4847483836666666

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.503256567818916

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.209658090645084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.738631931663514

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
145.5524

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302299
     RDKit          3D
Arctignan C
 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.4390   -3.2960   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -1.9071   -2.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -1.1088   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739   -1.6118   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -0.7144    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.2182    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.6240    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.1064    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.9382    3.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.1216    2.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.3521    3.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4613    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.9999    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.0351    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.5072    2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.4722    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.9393    3.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    1.3861    4.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.9861    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.9708    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    1.5522   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    2.1271   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    1.4091   -2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    2.0753   -3.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.3105   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    3.4848   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    1.2765   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    1.5880   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    0.6336   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -0.6660   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -1.6293   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -1.0022   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -2.3253   -0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -2.7392   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -0.0339   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.5674   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483    0.6358    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.1573   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    0.2608   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    0.7333   -3.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -3.7872   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -3.7534   -3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4922   -3.5891   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859   -2.6632   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.1190    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.4826    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -2.4131    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.8553    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -2.5892    3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.2527    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.6508    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -1.6377    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.1223    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    1.5962    4.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.9121    5.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.3014    4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    3.3691    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    3.1589   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.5008   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.3570   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    1.5231   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    2.6030   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630    0.9210   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -2.5810   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -3.8578   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -2.3536   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.4402    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.3490   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    0.2146   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    1.2859    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495    2.2252   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    1.7028   -3.4912 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 21 36  2  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 12  7  1  0
 36 14  1  0
 35 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 40 72  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      -5.618   1.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.463  -0.154   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.695  -0.923   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.542  -2.463   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.308   3.694   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.848   3.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.770   4.618   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.310   4.463   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.770  -2.308   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.078  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.693   0.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.001   1.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.386   2.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.386   3.847   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.154   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.154   6.311   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.769   6.927   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.234  -6.927   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.618  -5.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.695  -4.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.234  -2.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.694  -2.616   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.617  -3.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.078  -5.234   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.156  -6.311   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.616  -6.004   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.232  -1.539   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.769  -1.847   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.693  -0.615   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.233  -1.078   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.465  -0.154   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.849   1.846   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.309   2.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.232   0.769   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.847   1.077   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.232   2.616   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.153   2.923   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.769   4.463   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.847   5.695   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.692   6.003   0.000  0.00  0.00           O+0
CONECT    1    2   13                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    6   36                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    2    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    1   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   39                                                       
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   19   23   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   22   29   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    6   32   34                                                  
CONECT   34   29   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36    5   35   37                                                  
CONECT   37   36   38                                                       
CONECT   38   15   37   39                                                  
CONECT   39   17   38   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0302299
HETATM    1  C1  UNL     1      -6.439  -3.296  -2.740  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.303  -1.907  -2.779  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.814  -1.109  -1.793  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.374  -1.612  -0.586  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.886  -0.714   0.374  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.417  -1.218   1.665  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.958  -1.624   1.646  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.622  -2.106   3.037  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.255  -0.938   3.735  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.067   0.122   2.863  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.961   1.352   3.167  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.013  -0.461   1.501  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.628  -1.000   1.291  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.397   0.035   1.121  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.023   0.507   2.254  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.987   1.472   2.198  1.00  0.00           C  
HETATM   17  O4  UNL     1       2.610   1.939   3.345  1.00  0.00           O  
HETATM   18  C14 UNL     1       2.222   1.386   4.598  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.339   1.986   0.959  1.00  0.00           C  
HETATM   20  O5  UNL     1       3.314   2.971   0.845  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.747   1.552  -0.207  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.131   2.127  -1.524  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.563   1.409  -2.698  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.021   2.075  -3.851  1.00  0.00           O  
HETATM   25  C19 UNL     1       3.589   2.311  -1.666  1.00  0.00           C  
HETATM   26  O7  UNL     1       4.040   3.485  -1.938  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.592   1.276  -1.525  1.00  0.00           C  
HETATM   28  C21 UNL     1       5.929   1.588  -1.694  1.00  0.00           C  
HETATM   29  C22 UNL     1       6.932   0.634  -1.560  1.00  0.00           C  
HETATM   30  C23 UNL     1       6.606  -0.666  -1.251  1.00  0.00           C  
HETATM   31  O8  UNL     1       7.623  -1.629  -1.116  1.00  0.00           O  
HETATM   32  C24 UNL     1       5.291  -1.002  -1.078  1.00  0.00           C  
HETATM   33  O9  UNL     1       4.978  -2.325  -0.765  1.00  0.00           O  
HETATM   34  C25 UNL     1       3.650  -2.739  -0.574  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.319  -0.034  -1.217  1.00  0.00           C  
HETATM   36  C27 UNL     1       0.771   0.567  -0.090  1.00  0.00           C  
HETATM   37  C28 UNL     1      -4.848   0.636   0.118  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.293   1.157  -1.104  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.768   0.261  -2.034  1.00  0.00           C  
HETATM   40  O10 UNL     1      -6.217   0.733  -3.255  1.00  0.00           O  
HETATM   41  H1  UNL     1      -6.154  -3.787  -1.804  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.826  -3.753  -3.572  1.00  0.00           H  
HETATM   43  H3  UNL     1      -7.492  -3.589  -3.002  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.386  -2.663  -0.345  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.008  -2.119   1.926  1.00  0.00           H  
HETATM   46  H6  UNL     1      -4.557  -0.483   2.477  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.768  -2.413   0.880  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.791  -2.855   3.020  1.00  0.00           H  
HETATM   49  H9  UNL     1      -3.530  -2.589   3.508  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.326   0.253   0.720  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.330  -1.651   2.137  1.00  0.00           H  
HETATM   52  H12 UNL     1      -0.623  -1.638   0.381  1.00  0.00           H  
HETATM   53  H13 UNL     1       0.769   0.122   3.243  1.00  0.00           H  
HETATM   54  H14 UNL     1       1.170   1.596   4.852  1.00  0.00           H  
HETATM   55  H15 UNL     1       2.843   1.912   5.371  1.00  0.00           H  
HETATM   56  H16 UNL     1       2.369   0.301   4.623  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.819   3.369   1.625  1.00  0.00           H  
HETATM   58  H18 UNL     1       1.669   3.159  -1.549  1.00  0.00           H  
HETATM   59  H19 UNL     1       0.455   1.501  -2.729  1.00  0.00           H  
HETATM   60  H20 UNL     1       1.875   0.357  -2.821  1.00  0.00           H  
HETATM   61  H21 UNL     1       1.890   1.523  -4.662  1.00  0.00           H  
HETATM   62  H22 UNL     1       6.246   2.603  -1.941  1.00  0.00           H  
HETATM   63  H23 UNL     1       7.963   0.921  -1.700  1.00  0.00           H  
HETATM   64  H24 UNL     1       7.385  -2.581  -0.888  1.00  0.00           H  
HETATM   65  H25 UNL     1       3.614  -3.858  -0.606  1.00  0.00           H  
HETATM   66  H26 UNL     1       2.958  -2.354  -1.339  1.00  0.00           H  
HETATM   67  H27 UNL     1       3.288  -2.440   0.437  1.00  0.00           H  
HETATM   68  H28 UNL     1       3.298  -0.349  -1.070  1.00  0.00           H  
HETATM   69  H29 UNL     1       0.299   0.215  -0.970  1.00  0.00           H  
HETATM   70  H30 UNL     1      -4.467   1.286   0.891  1.00  0.00           H  
HETATM   71  H31 UNL     1      -5.250   2.225  -1.271  1.00  0.00           H  
HETATM   72  H32 UNL     1      -6.210   1.703  -3.491  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4   39
CONECT    4    5   44
CONECT    5    6   37   37
CONECT    6    7   45   46
CONECT    7    8   12   47
CONECT    8    9   48   49
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   50
CONECT   13   14   51   52
CONECT   14   15   15   36
CONECT   15   16   53
CONECT   16   17   19   19
CONECT   17   18
CONECT   18   54   55   56
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   36   36
CONECT   22   23   25   58
CONECT   23   24   59   60
CONECT   24   61
CONECT   25   26   26   27
CONECT   27   28   28   35
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   31   32
CONECT   31   64
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   65   66   67
CONECT   35   68
CONECT   36   69
CONECT   37   38   70
CONECT   38   39   39   71
CONECT   39   40
CONECT   40   72
END

HMDB0302299
     RDKit          3D
Arctignan C
 72 75  0  0  0  0  0  0  0  0999 V2000
   -6.4390   -3.2960   -2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3028   -1.9071   -2.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8142   -1.1088   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739   -1.6118   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -0.7144    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4168   -1.2182    1.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -1.6240    1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -2.1064    3.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -0.9382    3.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.1216    2.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    1.3521    3.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.4613    1.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.9999    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969    0.0351    1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    0.5072    2.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.4722    2.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    1.9393    3.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    1.3861    4.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.9861    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.9708    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465    1.5522   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    2.1271   -1.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    1.4091   -2.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    2.0753   -3.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892    2.3105   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    3.4848   -1.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920    1.2765   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9292    1.5880   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9316    0.6336   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -0.6660   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6232   -1.6293   -1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -1.0022   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783   -2.3253   -0.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   -2.7392   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187   -0.0339   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.5674   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483    0.6358    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925    1.1573   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7677    0.2608   -2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    0.7333   -3.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543   -3.7872   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -3.7534   -3.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4922   -3.5891   -3.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859   -2.6632   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -2.1190    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571   -0.4826    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -2.4131    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.8553    3.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5298   -2.5892    3.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3261    0.2527    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.6508    2.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -1.6377    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689    0.1223    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    1.5962    4.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.9121    5.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.3014    4.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    3.3691    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    3.1589   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.5008   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.3570   -2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    1.5231   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463    2.6030   -1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630    0.9210   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -2.5810   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -3.8578   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -2.3536   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.4402    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -0.3490   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    0.2146   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4670    1.2859    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2495    2.2252   -1.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    1.7028   -3.4912 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 21 36  2  0
  5 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39  3  1  0
 12  7  1  0
 36 14  1  0
 35 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 20 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 34 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 40 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂O₁₀

Average Molecular Weight

552.5691

Monoisotopic Molecular Weight

552.199547244

IUPAC Name

3-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Traditional Name

3-({4-hydroxy-3-[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-oxopropan-2-yl]-5-methoxyphenyl}methyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2COC(=O)C2CC2=CC(C(CO)C(=O)C3=CC=C(O)C(OC)=C3)=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C30H32O10/c1-37-25-11-16(4-6-23(25)32)8-19-15-40-30(36)20(19)9-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,31-33,35H,8-9,14-15H2,1-3H3

InChI Key

CXFUYRRLYOTRBZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Dibenzylbutyrolactone
Lignan lactone
Furanoid lignan
9,9p-epoxylignan
Tetrahydrofuran lignan
Norlignan skeleton
Neolignan skeleton
Stilbene
Methoxyphenol
Benzofuran
Coumaran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Aromatic alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302299)

Food

Vegetable

Root vegetable

Burdock (FooDB: FOOD00017)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.31	ALOGPS
logP	3.48	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	145.55 m³·mol⁻¹	ChemAxon
Polarizability	57.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
AllCCS	[M+H]+	233.308	32859911
AllCCS	[M+H-H2O]+	231.428	32859911
AllCCS	[M+Na]+	235.516	32859911
AllCCS	[M+NH4]+	235.027	32859911
AllCCS	[M-H]-	231.16	32859911
AllCCS	[M+Na-2H]-	233.362	32859911
AllCCS	[M+HCOO]-	235.935	32859911
DeepCCS	[M+H]+	221.096	30932474
DeepCCS	[M-H]-	218.701	30932474
DeepCCS	[M-2H]-	251.584	30932474
DeepCCS	[M+Na]+	227.009	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 10V, Positive-QTOF	splash10-0udr-0400190000-4e755a87c43999de35ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 20V, Positive-QTOF	splash10-0w29-0902250000-51f15100b3689286c022	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 40V, Positive-QTOF	splash10-0udi-0900000000-3fadbe1210b168675884	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 10V, Negative-QTOF	splash10-0udi-0100090000-c1737d415a7646805e60	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 20V, Negative-QTOF	splash10-0pis-0612190000-761797953182b2a6775f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 40V, Negative-QTOF	splash10-052f-0229130000-0afc0adbcd0feaae74f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 10V, Positive-QTOF	splash10-0uk9-0902260000-92e1d6f06bd62ab4af62	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 20V, Positive-QTOF	splash10-0umr-2902340000-3ed63dc6c44ce73c96c9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 40V, Positive-QTOF	splash10-0gk9-3900820000-be0cf4401ffe45230716	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 10V, Negative-QTOF	splash10-0udi-0000090000-88818088d3452fd891e8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 20V, Negative-QTOF	splash10-0a6u-0403190000-9f9fa856edc13d59b96f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctignan C 40V, Negative-QTOF	splash10-0a4l-0806690000-0ac251977763c74231f8	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004077

KNApSAcK ID

Not Available

Chemspider ID

57427919

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91990012

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

Not Available

Showing metabocard for Arctignan C (HMDB0302299)

MOL for HMDB0302299 (Arctignan C)

3D MOL for HMDB0302299 (Arctignan C)

3D SDF for HMDB0302299 (Arctignan C)

3D-SDF for HMDB0302299 (Arctignan C)

PDB for HMDB0302299 (Arctignan C)

3D PDB for HMDB0302299 (Arctignan C)

SMILES for HMDB0302299 (Arctignan C)

INCHI for HMDB0302299 (Arctignan C)

Structure for HMDB0302299 (Arctignan C)

3D Structure for HMDB0302299 (Arctignan C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra