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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:24:31 UTC

Update Date

2021-09-26 23:10:37 UTC

HMDB ID

HMDB0255627

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nirtetralin

Description

Nirtetralin belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. Based on a literature review a significant number of articles have been published on Nirtetralin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nirtetralin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nirtetralin 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


  Mrv1533004201506272D          

 31 34  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 22 31  1  0  0  0  0
M  END

HMDB0255627
     RDKit          3D
Nirtetralin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.3668   -3.0096   -3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -2.1127   -2.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.1514   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.1605   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.4069   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -0.1208    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    0.2157    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    1.3915    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    2.2374    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.9030    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    2.8021    0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    3.7841   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.7397    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    0.4085   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.6832   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.5761   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.8682   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.2367    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    1.5313    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    2.4254   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.3444    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.2806    1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -1.1960    2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.0840    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.9253   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -2.0498   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -3.2066   -1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -4.2910   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    3.3340    2.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    3.1810    3.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    1.9518    3.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -2.8992   -3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -2.7016   -4.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415   -4.0637   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.8214   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -3.1789   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.1679   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -2.2775    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -1.6196   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -0.4436    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    4.0749   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.3764   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    4.6955    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    1.1579   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    2.0565   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.5758   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    3.3527   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    2.8012    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.8900   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.0853    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.2619    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.0736    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.6125    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -0.8496   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -1.8066   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.3207    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -5.1527   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -4.0750   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   -4.5340   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    3.1562    4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    4.0212    3.6428 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 25  4  1  0
 13  6  1  0
 24 15  1  0
 31  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 30 61  1  0
M  END


  Mrv1533004201506272D          

 31 34  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 22 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255627

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC1CC2=CC3=C(OCO3)C(OC)=C2C(C1COC)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3

> <INCHI_KEY>
LHQDZANQXMRHIV-UHFFFAOYSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
47.017632940616124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.1393841883333335

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726373728435315

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
115.6433

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255627
     RDKit          3D
Nirtetralin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.3668   -3.0096   -3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -2.1127   -2.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.1514   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.1605   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.4069   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -0.1208    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    0.2157    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    1.3915    2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497    2.2374    2.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082    1.9030    0.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    2.8021    0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    3.7841   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.7397    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    0.4085   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.6832   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    1.5761   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833    1.8682   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871    1.2367    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    1.5313    0.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805    2.4254   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.3444    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366   -0.2806    1.9028 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -1.1960    2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8717    0.0840    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -0.9253   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -2.0498   -0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -3.2066   -1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -4.2910   -1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    3.3340    2.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9635    3.1810    3.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    1.9518    3.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4776   -2.8992   -3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -2.7016   -4.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415   -4.0637   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000   -1.8214   -3.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -3.1789   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -0.1679   -1.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -2.2775    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -1.6196   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079   -0.4436    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    4.0749   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.3764   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    4.6955    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4843    1.1579   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    2.0565   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.5758   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4078    3.3527   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8633    2.8012    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706    1.8900   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709   -1.0853    2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -2.2619    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7325   -1.0736    3.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.6125    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -0.8496   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -1.8066   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -2.3207    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5988   -5.1527   -1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -4.0750   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894   -4.5340   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354    3.1562    4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6748    4.0212    3.6428 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 14 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  1  0
 30 31  1  0
 25  4  1  0
 13  6  1  0
 24 15  1  0
 31  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 16 45  1  0
 17 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 23 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 28 57  1  0
 28 58  1  0
 28 59  1  0
 30 60  1  0
 30 61  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13    6   17                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17    4   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0255627
HETATM    1  C1  UNL     1      -4.367  -3.010  -3.369  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.814  -2.113  -2.477  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.423  -2.151  -2.480  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.931  -1.161  -1.497  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.394  -1.407  -0.080  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.170  -0.121   0.641  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.003   0.216   1.686  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.867   1.391   2.395  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.850   2.237   2.017  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.008   1.903   0.965  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.019   2.802   0.612  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.373   3.784  -0.351  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.135   0.740   0.257  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.209   0.408  -0.850  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.217   0.683  -0.535  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.972   1.576  -1.289  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.283   1.868  -1.033  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.887   1.237   0.038  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.209   1.531   0.297  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.981   2.425  -0.450  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.189   0.344   0.819  1.00  0.00           C  
HETATM   22  O4  UNL     1       3.837  -0.281   1.903  1.00  0.00           O  
HETATM   23  C19 UNL     1       3.244  -1.196   2.762  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.872   0.084   0.520  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.453  -0.925  -1.470  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.334  -2.050  -0.887  1.00  0.00           C  
HETATM   27  O5  UNL     1       0.126  -3.207  -1.637  1.00  0.00           O  
HETATM   28  C23 UNL     1       0.835  -4.291  -1.143  1.00  0.00           C  
HETATM   29  O6  UNL     1      -1.910   3.334   2.859  1.00  0.00           O  
HETATM   30  C24 UNL     1      -2.964   3.181   3.795  1.00  0.00           C  
HETATM   31  O7  UNL     1      -3.565   1.952   3.471  1.00  0.00           O  
HETATM   32  H1  UNL     1      -5.478  -2.899  -3.288  1.00  0.00           H  
HETATM   33  H2  UNL     1      -4.042  -2.702  -4.389  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.142  -4.064  -3.151  1.00  0.00           H  
HETATM   35  H4  UNL     1      -2.100  -1.821  -3.491  1.00  0.00           H  
HETATM   36  H5  UNL     1      -2.091  -3.179  -2.351  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.395  -0.168  -1.785  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.963  -2.277   0.406  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.502  -1.620  -0.163  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.808  -0.444   1.992  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.480   4.075  -0.999  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.149   3.376  -1.038  1.00  0.00           H  
HETATM   43  H12 UNL     1      -0.715   4.696   0.187  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.484   1.158  -1.664  1.00  0.00           H  
HETATM   45  H14 UNL     1       1.452   2.057  -2.133  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.778   2.576  -1.679  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.408   3.353  -0.737  1.00  0.00           H  
HETATM   48  H17 UNL     1       6.863   2.801   0.098  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.371   1.890  -1.342  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.171  -1.085   2.937  1.00  0.00           H  
HETATM   51  H20 UNL     1       3.440  -2.262   2.490  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.732  -1.074   3.773  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.339  -0.612   1.143  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.112  -0.850  -2.549  1.00  0.00           H  
HETATM   55  H24 UNL     1       1.409  -1.807  -0.987  1.00  0.00           H  
HETATM   56  H25 UNL     1       0.049  -2.321   0.150  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.599  -5.153  -1.809  1.00  0.00           H  
HETATM   58  H27 UNL     1       1.941  -4.075  -1.179  1.00  0.00           H  
HETATM   59  H28 UNL     1       0.589  -4.534  -0.108  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.535   3.156   4.823  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.675   4.021   3.643  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   35   36
CONECT    4    5   25   37
CONECT    5    6   38   39
CONECT    6    7    7   13
CONECT    7    8   40
CONECT    8    9    9   31
CONECT    9   10   29
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   41   42   43
CONECT   13   14
CONECT   14   15   25   44
CONECT   15   16   16   24
CONECT   16   17   45
CONECT   17   18   18   46
CONECT   18   19   21
CONECT   19   20
CONECT   20   47   48   49
CONECT   21   22   24   24
CONECT   22   23
CONECT   23   50   51   52
CONECT   24   53
CONECT   25   26   54
CONECT   26   27   55   56
CONECT   27   28
CONECT   28   57   58   59
CONECT   29   30
CONECT   30   31   60   61
END

HMDB0255627
     RDKit          3D
Nirtetralin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -4.3668   -3.0096   -3.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141   -2.1127   -2.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -2.1514   -2.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310   -1.1605   -1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -1.4069   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -0.1208    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033    0.2157    1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₇

Average Molecular Weight

430.497

Monoisotopic Molecular Weight

430.199153306

IUPAC Name

5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole

Traditional Name

5-(3,4-dimethoxyphenyl)-4-methoxy-6,7-bis(methoxymethyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole

CAS Registry Number

Not Available

SMILES

COCC1CC2=CC3=C(OCO3)C(OC)=C2C(C1COC)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20-23(31-13-30-20)24(29-5)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3

InChI Key

LHQDZANQXMRHIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Aryltetralin lignans

Sub Class

Not Available

Direct Parent

Aryltetralin lignans

Alternative Parents

Substituents

1-aryltetralin lignan
Tetralin
Dimethoxybenzene
O-dimethoxybenzene
Benzodioxole
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.19	ALOGPS
logP	3.14	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.61 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.64 m³·mol⁻¹	ChemAxon
Polarizability	47.02 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	201.729	30932474
DeepCCS	[M-H]-	199.371	30932474
DeepCCS	[M-2H]-	233.334	30932474
DeepCCS	[M+Na]+	208.562	30932474
AllCCS	[M+H]+	200.5	32859911
AllCCS	[M+H-H2O]+	198.0	32859911
AllCCS	[M+NH4]+	202.8	32859911
AllCCS	[M+Na]+	203.5	32859911
AllCCS	[M-H]-	208.5	32859911
AllCCS	[M+Na-2H]-	209.2	32859911
AllCCS	[M+HCOO]-	210.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nirtetralin	COCC1CC2=CC3=C(OCO3)C(OC)=C2C(C1COC)C1=CC=C(OC)C(OC)=C1	4352.5	Standard polar	33892256
Nirtetralin	COCC1CC2=CC3=C(OCO3)C(OC)=C2C(C1COC)C1=CC=C(OC)C(OC)=C1	3225.0	Standard non polar	33892256
Nirtetralin	COCC1CC2=CC3=C(OCO3)C(OC)=C2C(C1COC)C1=CC=C(OC)C(OC)=C1	2976.1	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 - Nirtetralin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1019400000-3414e866e87a4929ed65	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nirtetralin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

C00030824

Chemspider ID

26504023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13989913

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 Nirtetralin (HMDB0255627)

MOL for HMDB0255627 (Nirtetralin)

3D MOL for HMDB0255627 (Nirtetralin)

3D SDF for HMDB0255627 (Nirtetralin)

3D-SDF for HMDB0255627 (Nirtetralin)

PDB for HMDB0255627 (Nirtetralin)

3D PDB for HMDB0255627 (Nirtetralin)

SMILES for HMDB0255627 (Nirtetralin)

INCHI for HMDB0255627 (Nirtetralin)

Structure for HMDB0255627 (Nirtetralin)

3D Structure for HMDB0255627 (Nirtetralin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra