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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:19:40 UTC

Update Date

2021-09-26 23:13:42 UTC

HMDB ID

HMDB0257390

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate

Description

Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate, also known as S8921 CPD, belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. Based on a literature review very few articles have been published on Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112120192D          

 39 41  0  0  0  0            999 V2000
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 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 10 39  1  0  0  0  0
M  END

HMDB0257390
     RDKit          3D
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimet...
 75 77  0  0  0  0  0  0  0  0999 V2000
    5.7032    1.6405    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112120192D          

 39 41  0  0  0  0            999 V2000
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    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 10 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257390

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CC)CC(=O)C1=C(O)C2=CC(OC)=C(OC)C(OC)=C2C(C2=CC(OC)=C(OC)C=C2)=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O9/c1-9-16(10-2)13-19(31)25-26(30(33)39-8)23(17-11-12-20(34-3)21(14-17)35-4)24-18(27(25)32)15-22(36-5)28(37-6)29(24)38-7/h11-12,14-16,32H,9-10,13H2,1-8H3

> <INCHI_KEY>
QEJQEIIPZKQCNP-UHFFFAOYSA-N

> <FORMULA>
C30H36O9

> <MOLECULAR_WEIGHT>
540.609

> <EXACT_MASS>
540.235932739

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.426184385857376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
6.050411705666667

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.062444510529474

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.750861137990029

> <JCHEM_PKA_STRONGEST_BASIC>
-4.220165763037007

> <JCHEM_POLAR_SURFACE_AREA>
109.75000000000003

> <JCHEM_REFRACTIVITY>
147.34789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257390
     RDKit          3D
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimet...
 75 77  0  0  0  0  0  0  0  0999 V2000
    5.7032    1.6405    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.8537   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.4882   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813   -1.2164   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -1.4099   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.0619   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.2015   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -2.3383   -0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -1.2366    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -0.1189    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    1.2263    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    1.9135    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    1.7703   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.0641   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.2076    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    1.0605    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    1.6686    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    2.9201    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    3.5633    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    4.8101    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    5.5665    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527    2.9628   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    3.6460   -1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    3.2214   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7317   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.4163    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -1.5317    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -0.4162    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.0817    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035   -2.7925    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -2.8873    1.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -3.0843    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -3.9136    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -5.1952    1.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -6.3097    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -3.7642    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -2.5384    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -2.4858    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -3.6534    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    2.4036    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.2212    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    1.0206    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    1.4146   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.7072   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -1.0006    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -2.2112   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.6157   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -2.3374   -3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -1.4166   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.5448   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    0.5163    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.4926   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    3.8196   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    3.2291   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    3.1816   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.1621    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    3.3829    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    6.0005    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    6.4701    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    5.0176    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    3.2262   -3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.1935   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    3.9478   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    1.2502   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -0.2835    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.0559   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    1.1963    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -2.6732    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282   -4.1663    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6030   -2.5615    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -6.1247    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -7.2064    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -6.3831    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -4.6411    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -4.0643    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 19 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 15 26  2  0
 26 27  1  0
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 27 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  9  1  0
 25 16  1  0
 37 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
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 14 53  1  0
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 14 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 39 75  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   39                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15   35                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17    9   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   17   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30                                                       
CONECT   30   29                                                            
CONECT   31   25   32                                                       
CONECT   32   31                                                            
CONECT   33   15   34                                                       
CONECT   34   33                                                            
CONECT   35   14   36                                                       
CONECT   36   35                                                            
CONECT   37   13   38                                                       
CONECT   38   37                                                            
CONECT   39   10                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

COMPND    HMDB0257390
HETATM    1  C1  UNL     1       5.703   1.640   0.242  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.731   0.854  -1.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.013  -0.488  -0.791  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.081  -1.216  -2.093  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.541  -1.410  -2.458  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.587  -0.062  -0.411  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.742  -1.202  -0.118  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.335  -2.338  -0.173  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.327  -1.237   0.228  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.548  -0.119   0.341  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.087   1.226   0.107  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.592   1.913   1.009  1.00  0.00           O  
HETATM   13  O3  UNL     1       1.033   1.770  -1.165  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.544   3.064  -1.394  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.822  -0.208   0.697  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.529   1.061   0.808  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.854   1.669   1.997  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.476   2.920   2.012  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.774   3.563   0.842  1.00  0.00           C  
HETATM   20  O4  UNL     1      -3.393   4.810   0.797  1.00  0.00           O  
HETATM   21  C17 UNL     1      -3.791   5.567   1.901  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.453   2.963  -0.384  1.00  0.00           C  
HETATM   23  O5  UNL     1      -2.771   3.646  -1.534  1.00  0.00           O  
HETATM   24  C19 UNL     1      -2.535   3.221  -2.839  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.841   1.732  -0.358  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.423  -1.416   0.943  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.744  -1.532   1.328  1.00  0.00           C  
HETATM   28  O6  UNL     1      -3.539  -0.416   1.441  1.00  0.00           O  
HETATM   29  C23 UNL     1      -4.422   0.082   0.464  1.00  0.00           C  
HETATM   30  C24 UNL     1      -3.303  -2.792   1.610  1.00  0.00           C  
HETATM   31  O7  UNL     1      -4.623  -2.887   1.994  1.00  0.00           O  
HETATM   32  C25 UNL     1      -5.723  -3.084   1.158  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.528  -3.914   1.497  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.036  -5.195   1.765  1.00  0.00           O  
HETATM   35  C27 UNL     1      -2.182  -6.310   1.629  1.00  0.00           C  
HETATM   36  C28 UNL     1      -1.217  -3.764   1.110  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.632  -2.538   0.827  1.00  0.00           C  
HETATM   38  C30 UNL     1       0.724  -2.486   0.476  1.00  0.00           C  
HETATM   39  O9  UNL     1       1.363  -3.653   0.400  1.00  0.00           O  
HETATM   40  H1  UNL     1       4.905   2.404   0.238  1.00  0.00           H  
HETATM   41  H2  UNL     1       6.663   2.221   0.341  1.00  0.00           H  
HETATM   42  H3  UNL     1       5.607   1.021   1.159  1.00  0.00           H  
HETATM   43  H4  UNL     1       5.168   1.415  -1.807  1.00  0.00           H  
HETATM   44  H5  UNL     1       6.762   0.707  -1.346  1.00  0.00           H  
HETATM   45  H6  UNL     1       5.539  -1.001   0.003  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.621  -2.211  -2.021  1.00  0.00           H  
HETATM   47  H8  UNL     1       4.540  -0.616  -2.849  1.00  0.00           H  
HETATM   48  H9  UNL     1       6.700  -2.337  -3.053  1.00  0.00           H  
HETATM   49  H10 UNL     1       7.135  -1.417  -1.519  1.00  0.00           H  
HETATM   50  H11 UNL     1       6.929  -0.545  -3.055  1.00  0.00           H  
HETATM   51  H12 UNL     1       3.739   0.516   0.523  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.241   0.493  -1.278  1.00  0.00           H  
HETATM   53  H14 UNL     1       0.868   3.820  -0.937  1.00  0.00           H  
HETATM   54  H15 UNL     1       1.601   3.229  -2.503  1.00  0.00           H  
HETATM   55  H16 UNL     1       2.587   3.182  -1.025  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.621   1.162   2.919  1.00  0.00           H  
HETATM   57  H18 UNL     1      -2.723   3.383   2.952  1.00  0.00           H  
HETATM   58  H19 UNL     1      -4.800   6.000   1.635  1.00  0.00           H  
HETATM   59  H20 UNL     1      -3.140   6.470   2.023  1.00  0.00           H  
HETATM   60  H21 UNL     1      -3.897   5.018   2.833  1.00  0.00           H  
HETATM   61  H22 UNL     1      -3.541   3.226  -3.357  1.00  0.00           H  
HETATM   62  H23 UNL     1      -2.169   2.194  -2.961  1.00  0.00           H  
HETATM   63  H24 UNL     1      -1.920   3.948  -3.419  1.00  0.00           H  
HETATM   64  H25 UNL     1      -1.599   1.250  -1.290  1.00  0.00           H  
HETATM   65  H26 UNL     1      -5.467  -0.284   0.610  1.00  0.00           H  
HETATM   66  H27 UNL     1      -4.102  -0.056  -0.571  1.00  0.00           H  
HETATM   67  H28 UNL     1      -4.493   1.196   0.636  1.00  0.00           H  
HETATM   68  H29 UNL     1      -5.592  -2.673   0.133  1.00  0.00           H  
HETATM   69  H30 UNL     1      -6.028  -4.166   1.099  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.603  -2.562   1.588  1.00  0.00           H  
HETATM   71  H32 UNL     1      -1.271  -6.125   2.240  1.00  0.00           H  
HETATM   72  H33 UNL     1      -2.687  -7.206   2.034  1.00  0.00           H  
HETATM   73  H34 UNL     1      -1.893  -6.383   0.575  1.00  0.00           H  
HETATM   74  H35 UNL     1      -0.582  -4.641   1.013  1.00  0.00           H  
HETATM   75  H36 UNL     1       2.181  -4.064   0.221  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4    6   45
CONECT    4    5   46   47
CONECT    5   48   49   50
CONECT    6    7   51   52
CONECT    7    8    8    9
CONECT    9   10   10   38
CONECT   10   11   15
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   53   54   55
CONECT   15   16   26   26
CONECT   16   17   17   25
CONECT   17   18   56
CONECT   18   19   19   57
CONECT   19   20   22
CONECT   20   21
CONECT   21   58   59   60
CONECT   22   23   25   25
CONECT   23   24
CONECT   24   61   62   63
CONECT   25   64
CONECT   26   27   37
CONECT   27   28   30   30
CONECT   28   29
CONECT   29   65   66   67
CONECT   30   31   33
CONECT   31   32
CONECT   32   68   69   70
CONECT   33   34   36   36
CONECT   34   35
CONECT   35   71   72   73
CONECT   36   37   74
CONECT   37   38   38
CONECT   38   39
CONECT   39   75
END

HMDB0257390
     RDKit          3D
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimet...
 75 77  0  0  0  0  0  0  0  0999 V2000
    5.7032    1.6405    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.8537   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134   -0.4882   -0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0813   -1.2164   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5409   -1.4099   -2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.0619   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.2015   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -2.3383   -0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -1.2366    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -0.1189    0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    1.2263    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    1.9135    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    1.7703   -1.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    3.0641   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.2076    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5294    1.0605    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    1.6686    1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764    2.9201    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    3.5633    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3934    4.8101    0.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912    5.5665    1.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527    2.9628   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    3.6460   -1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346    3.2214   -2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7317   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226   -1.4163    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -1.5317    1.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5391   -0.4162    1.4410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.0817    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035   -2.7925    1.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6231   -2.8873    1.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7231   -3.0843    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284   -3.9136    1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0360   -5.1952    1.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -6.3097    1.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167   -3.7642    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325   -2.5384    0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -2.4858    0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -3.6534    0.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047    2.4036    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630    2.2212    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    1.0206    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1683    1.4146   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.7072   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -1.0006    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6214   -2.2112   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -0.6157   -2.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004   -2.3374   -3.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1353   -1.4166   -1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -0.5448   -3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    0.5163    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.4926   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    3.8196   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    3.2291   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873    3.1816   -1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.1621    2.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    3.3829    2.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998    6.0005    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1400    6.4701    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    5.0176    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406    3.2262   -3.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687    2.1935   -2.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    3.9478   -3.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    1.2502   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -0.2835    0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1016   -0.0559   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    1.1963    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916   -2.6732    0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282   -4.1663    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6030   -2.5615    1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -6.1247    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -7.2064    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928   -6.3831    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5816   -4.6411    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -4.0643    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
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 15 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38  9  1  0
 25 16  1  0
 37 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 17 56  1  0
 18 57  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 32 68  1  0
 32 69  1  0
 32 70  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 39 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylic acid	Generator
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylic acid	HMDB
S8921 CPD	HMDB
Methyl-1-(3,4-dimethoxyphenyl)-3-(3-ethylvaleryl)-4-hydroxy-6,7,8-trimethoxy-2-naphthoate	HMDB

Chemical Formula

C₃₀H₃₆O₉

Average Molecular Weight

540.609

Monoisotopic Molecular Weight

540.235932739

IUPAC Name

methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate

Traditional Name

methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethylpentanoyl)-4-hydroxy-6,7,8-trimethoxynaphthalene-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCC(CC)CC(=O)C1=C(O)C2=CC(OC)=C(OC)C(OC)=C2C(C2=CC(OC)=C(OC)C=C2)=C1C(=O)OC

InChI Identifier

InChI=1S/C30H36O9/c1-9-16(10-2)13-19(31)25-26(30(33)39-8)23(17-11-12-20(34-3)21(14-17)35-4)24-18(27(25)32)15-22(36-5)28(37-6)29(24)38-7/h11-12,14-16,32H,9-10,13H2,1-8H3

InChI Key

QEJQEIIPZKQCNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Arylnaphthalene lignans

Sub Class

Not Available

Direct Parent

Arylnaphthalene lignans

Alternative Parents

Substituents

Arylnaphthalene lignan skeleton
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
1-naphthol
Butyrophenone
Naphthalene
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	5.06	ALOGPS
logP	6.05	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	147.35 m³·mol⁻¹	ChemAxon
Polarizability	58.43 Å³	ChemAxon
Number of Rings	3	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
DeepCCS	[M+H]+	216.688	30932474
DeepCCS	[M-H]-	214.293	30932474
DeepCCS	[M-2H]-	247.175	30932474
DeepCCS	[M+Na]+	222.601	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	224.7	32859911
AllCCS	[M+NH4]+	228.1	32859911
AllCCS	[M+Na]+	228.5	32859911
AllCCS	[M-H]-	235.3	32859911
AllCCS	[M+Na-2H]-	237.4	32859911
AllCCS	[M+HCOO]-	239.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate	CCC(CC)CC(=O)C1=C(O)C2=CC(OC)=C(OC)C(OC)=C2C(C2=CC(OC)=C(OC)C=C2)=C1C(=O)OC	5430.7	Standard polar	33892256
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate	CCC(CC)CC(=O)C1=C(O)C2=CC(OC)=C(OC)C(OC)=C2C(C2=CC(OC)=C(OC)C=C2)=C1C(=O)OC	3763.3	Standard non polar	33892256
Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate	CCC(CC)CC(=O)C1=C(O)C2=CC(OC)=C(OC)C(OC)=C2C(C2=CC(OC)=C(OC)C=C2)=C1C(=O)OC	3754.1	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 - Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

135700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

153965

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate (HMDB0257390)

MOL for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

3D MOL for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

3D SDF for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

3D-SDF for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

PDB for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

3D PDB for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

SMILES for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

INCHI for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

Structure for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

3D Structure for HMDB0257390 (Methyl 1-(3,4-dimethoxyphenyl)-3-(3-ethyl-1-oxopentyl)-4-hydroxy-6,7,8-trimethoxy-2-naphthalenecarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra