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Showing metabocard for Niranthin (HMDB0255621)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:24:09 UTC
Update Date2021-09-26 23:10:37 UTC
HMDB IDHMDB0255621
Secondary Accession NumbersNone
Metabolite Identification
Common NameNiranthin
DescriptionNiranthin belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. Based on a literature review a significant number of articles have been published on Niranthin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Niranthin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Niranthin 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255621 (Niranthin)

  Mrv1652309112117242D          

 31 33  0  0  0  0            999 V2000
   -0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    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
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -7.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -6.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -5.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255621 (Niranthin)

HMDB0255621
     RDKit          3D
Niranthin
 63 65  0  0  0  0  0  0  0  0999 V2000
    1.5245   -4.3854    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -3.3772    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -2.2218    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.9848    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.0919    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    0.3828    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.3249   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    1.6116   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.9541   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    1.2107   -3.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    2.1715   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -0.0075   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.6717   -1.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957   -1.6414   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.2440   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -0.5608    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.5386    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -2.7460    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -3.5922    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    0.7770    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.2176    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.9398    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    2.4003   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    3.1308   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    3.3723   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    2.1345    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771    1.4217    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.9758    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864    1.3160    2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    2.0897    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0760    2.4742    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -4.0439   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -5.3424    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -4.4660    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -2.0301    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -2.4835    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -1.1516    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.3142    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.9679    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    1.9123   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    2.3484   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    2.2576   -5.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.8735   -4.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.1684   -3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -1.2076    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.8726   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -2.5343   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -0.9833    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.3775    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.0880    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -1.7606    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -3.8242    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -3.1423    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -4.5812    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    0.7192    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    1.5908    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    2.1411   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    3.7737   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    4.1380   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    2.4150   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.4111    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2566    2.9629    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124    1.4974    0.8225 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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 15  6  1  0
 28 21  1  0
 31 26  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
  8 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
M  END
Download

3D SDF for HMDB0255621 (Niranthin)

  Mrv1652309112117242D          

 31 33  0  0  0  0            999 V2000
   -0.5230   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.6020    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
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -7.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -7.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0827   -6.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -5.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  1  0  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255621

> <DATABASE_NAME>
hmdb

> <SMILES>
COCC(CC1=CC(OC)=C(OC)C=C1)C(COC)CC1=CC2=C(OCO2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3

> <INCHI_KEY>
RCFGIEPQSDGMJJ-UHFFFAOYSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.541667091853526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl}-4-methoxy-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.6918069353333327

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672115227118399

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
117.05770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl}-4-methoxy-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0255621 (Niranthin)

HMDB0255621
     RDKit          3D
Niranthin
 63 65  0  0  0  0  0  0  0  0999 V2000
    1.5245   -4.3854    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -3.3772    1.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -2.2218    1.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093   -0.9848    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.0919    1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    0.3828    0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    1.3249   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4933    1.6116   -1.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    0.9541   -2.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2188    1.2107   -3.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    2.1715   -4.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -0.0075   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439   -0.6717   -1.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8957   -1.6414   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053   -0.2440   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -0.5608    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -1.5386    1.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -2.7460    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -3.5922    1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    0.7770    1.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697    1.2176    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.9398    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930    2.4003   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505    3.1308   -1.5169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    3.3723   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481    2.1345    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6771    1.4217    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667    0.9758    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864    1.3160    2.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8460    2.0897    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0760    2.4742    0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -4.0439   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9972   -5.3424    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -4.4660    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346   -2.0301    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842   -2.4835    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -1.1516    2.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7109   -0.3142    2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.9679    2.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    1.9123   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747    2.3484   -2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    2.2576   -5.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.8735   -4.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.1684   -3.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -1.2076    0.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9110   -1.8726   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2675   -2.5343   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407   -0.9833    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -0.3775    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.0880    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -1.7606    2.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -3.8242    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -3.1423    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -4.5812    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    0.7192    2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2490    1.5908    1.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    2.1411   -0.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    3.7737   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    4.1380   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    2.4150   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4066    0.4111    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2566    2.9629    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7124    1.4974    0.8225 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
  9 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 15  6  1  0
 28 21  1  0
 31 26  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
  8 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
M  END
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PDB for HMDB0255621 (Niranthin)

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      -0.976  -6.724   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.564  -6.724   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644  -4.056   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -2.723   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -1.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -0.055   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -1.389   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.564   1.278   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334   2.612   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.976  -1.389   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.746  -0.055   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.644  -6.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -8.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.644  -9.391   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -9.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.954 -10.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184 -12.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.644 -12.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874 -10.725   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.874 -13.392   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.644 -14.726   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.214 -13.203   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.621 -12.576   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.460 -11.045   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.184  -6.724   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.954  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.494  -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   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14                                                            
CONECT   16    4   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   20                                                       
CONECT   29   16   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END
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3D PDB for HMDB0255621 (Niranthin)

COMPND    HMDB0255621
HETATM    1  C1  UNL     1       1.524  -4.385   0.687  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.722  -3.377   1.209  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.455  -2.222   1.227  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.809  -0.985   1.748  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.881   0.092   1.675  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.465   0.383   0.399  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.918   1.325  -0.432  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.493   1.612  -1.679  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.626   0.954  -2.105  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.219   1.211  -3.326  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.677   2.171  -4.196  1.00  0.00           C  
HETATM   12  C10 UNL     1       4.202  -0.007  -1.278  1.00  0.00           C  
HETATM   13  O3  UNL     1       5.344  -0.672  -1.706  1.00  0.00           O  
HETATM   14  C11 UNL     1       5.896  -1.641  -0.834  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.605  -0.244  -0.087  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.499  -0.561   1.260  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.620  -1.539   1.450  1.00  0.00           C  
HETATM   18  O4  UNL     1      -1.517  -2.746   0.835  1.00  0.00           O  
HETATM   19  C15 UNL     1      -2.579  -3.592   1.052  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.946   0.777   1.843  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.270   1.218   1.358  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.398   1.940   0.186  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.593   2.400  -0.316  1.00  0.00           C  
HETATM   24  O5  UNL     1      -3.651   3.131  -1.517  1.00  0.00           O  
HETATM   25  C20 UNL     1      -2.431   3.372  -2.187  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.748   2.135   0.381  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.677   1.422   1.549  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.467   0.976   2.023  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.986   1.316   2.014  1.00  0.00           O  
HETATM   30  C24 UNL     1      -6.846   2.090   1.229  1.00  0.00           C  
HETATM   31  O7  UNL     1      -6.076   2.474   0.109  1.00  0.00           O  
HETATM   32  H1  UNL     1       1.802  -4.044  -0.351  1.00  0.00           H  
HETATM   33  H2  UNL     1       0.997  -5.342   0.597  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.483  -4.466   1.266  1.00  0.00           H  
HETATM   35  H4  UNL     1       1.935  -2.030   0.203  1.00  0.00           H  
HETATM   36  H5  UNL     1       2.384  -2.483   1.833  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.699  -1.152   2.867  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.711  -0.314   2.336  1.00  0.00           H  
HETATM   39  H8  UNL     1       1.518   0.968   2.219  1.00  0.00           H  
HETATM   40  H9  UNL     1       1.040   1.912  -0.228  1.00  0.00           H  
HETATM   41  H10 UNL     1       2.075   2.348  -2.342  1.00  0.00           H  
HETATM   42  H11 UNL     1       4.307   2.258  -5.108  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.651   1.873  -4.522  1.00  0.00           H  
HETATM   44  H13 UNL     1       3.625   3.168  -3.724  1.00  0.00           H  
HETATM   45  H14 UNL     1       6.040  -1.208   0.188  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.911  -1.873  -1.216  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.268  -2.534  -0.724  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.041  -0.983   0.568  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.444  -0.377   0.145  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.612  -1.088   1.192  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.729  -1.761   2.559  1.00  0.00           H  
HETATM   52  H21 UNL     1      -2.716  -3.824   2.147  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.549  -3.142   0.734  1.00  0.00           H  
HETATM   54  H23 UNL     1      -2.445  -4.581   0.570  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.029   0.719   2.949  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.249   1.591   1.634  1.00  0.00           H  
HETATM   57  H26 UNL     1      -1.481   2.141  -0.351  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.650   3.774  -3.219  1.00  0.00           H  
HETATM   59  H28 UNL     1      -1.813   4.138  -1.674  1.00  0.00           H  
HETATM   60  H29 UNL     1      -1.928   2.415  -2.327  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.407   0.411   2.949  1.00  0.00           H  
HETATM   62  H31 UNL     1      -7.257   2.963   1.787  1.00  0.00           H  
HETATM   63  H32 UNL     1      -7.712   1.497   0.822  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4   35   36
CONECT    4    5   16   37
CONECT    5    6   38   39
CONECT    6    7    7   15
CONECT    7    8   40
CONECT    8    9    9   41
CONECT    9   10   12
CONECT   10   11
CONECT   11   42   43   44
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   45   46   47
CONECT   15   48
CONECT   16   17   20   49
CONECT   17   18   50   51
CONECT   18   19
CONECT   19   52   53   54
CONECT   20   21   55   56
CONECT   21   22   22   28
CONECT   22   23   57
CONECT   23   24   26   26
CONECT   24   25
CONECT   25   58   59   60
CONECT   26   27   31
CONECT   27   28   28   29
CONECT   28   61
CONECT   29   30
CONECT   30   31   62   63
END
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SMILES for HMDB0255621 (Niranthin)

COCC(CC1=CC(OC)=C(OC)C=C1)C(COC)CC1=CC2=C(OCO2)C(OC)=C1
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INCHI for HMDB0255621 (Niranthin)

InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3
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SynonymsNot Available
Chemical FormulaC24H32O7
Average Molecular Weight432.513
Monoisotopic Molecular Weight432.21480337
IUPAC Name6-{3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl}-4-methoxy-2H-1,3-benzodioxole
Traditional Name6-{3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl}-4-methoxy-2H-1,3-benzodioxole
CAS Registry NumberNot Available
SMILES
COCC(CC1=CC(OC)=C(OC)C=C1)C(COC)CC1=CC2=C(OCO2)C(OC)=C1
InChI Identifier
InChI=1S/C24H32O7/c1-25-13-18(8-16-6-7-20(27-3)21(10-16)28-4)19(14-26-2)9-17-11-22(29-5)24-23(12-17)30-15-31-24/h6-7,10-12,18-19H,8-9,13-15H2,1-5H3
InChI KeyRCFGIEPQSDGMJJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassDibenzylbutane lignans
Sub ClassNot Available
Direct ParentDibenzylbutane lignans
Alternative Parents
Substituents
  • Dibenzylbutane lignan skeleton
  • Dimethoxybenzene
  • O-dimethoxybenzene
  • Benzodioxole
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Acetal
  • Ether
  • Dialkyl ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Niranthin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxs-3873900000-ef7b1fdb2bb420498b792021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Niranthin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00030823
Chemspider ID29814241
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13989914
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]