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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:22:24 UTC

Update Date

2021-09-26 23:05:05 UTC

HMDB ID

HMDB0252480

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide

Description

1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide 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


  Mrv1652309112112222D          

 30 33  0  0  0  0            999 V2000
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -3.8396    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END

HMDB0252480
     RDKit          3D
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.4685   -2.0702   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -1.2361   -1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -0.6778   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.8800   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.3157    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.5472    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -1.2948   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.4564   -0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.3495   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.8030   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311   -0.4753   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -1.6931    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -1.7519    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -0.6418    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    0.5896    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    0.6611   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.5727    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332    0.9404    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661   -0.4259    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.4837    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.7158    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.1267    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    0.3580    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    1.1503    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    1.1775    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    2.1396   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1992    2.1610   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    1.2286   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072    0.2766    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    0.2273    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -1.6380   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -2.1979   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -3.0226   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -1.5029   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.0609    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -2.4077   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901   -2.6215   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -2.7257    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    1.6196   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8507    1.2889    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.0826    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.9334    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3509    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    2.1927    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    0.8250    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2350    2.9060   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174    2.8950   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550    1.2717   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107   -0.4465    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -0.5380    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22  3  1  0
 30 25  1  0
 16 11  1  0
 19 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END


  Mrv1652309112112222D          

 30 33  0  0  0  0            999 V2000
    6.3569   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2148   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003   -4.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -3.8396    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  9  7  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  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
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252480

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OCC2=CC=CC=C2)C=CC(C=NNC(=O)C2=CC3=C(OCO3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O5/c1-27-21-11-17(7-9-19(21)28-14-16-5-3-2-4-6-16)13-24-25-23(26)18-8-10-20-22(12-18)30-15-29-20/h2-13H,14-15H2,1H3,(H,25,26)

> <INCHI_KEY>
ULOKADSYVZOTTL-UHFFFAOYSA-N

> <FORMULA>
C23H20N2O5

> <MOLECULAR_WEIGHT>
404.422

> <EXACT_MASS>
404.137221752

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.90140188344171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-2H-1,3-benzodioxole-5-carbohydrazide

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.995498797333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.253653342291694

> <JCHEM_PKA_STRONGEST_BASIC>
1.2143156695763007

> <JCHEM_POLAR_SURFACE_AREA>
78.38000000000001

> <JCHEM_REFRACTIVITY>
111.54140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-2H-1,3-benzodioxole-5-carbohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252480
     RDKit          3D
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.4685   -2.0702   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -1.2361   -1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -0.6778   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.8800   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.3157    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.5472    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -1.2948   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.4564   -0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.3495   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.8030   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311   -0.4753   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -1.6931    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -1.7519    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -0.6418    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    0.5896    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    0.6611   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.5727    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332    0.9404    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661   -0.4259    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.4837    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.7158    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.1267    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    0.3580    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    1.1503    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    1.1775    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    2.1396   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1992    2.1610   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    1.2286   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072    0.2766    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    0.2273    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -1.6380   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -2.1979   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -3.0226   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -1.5029   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.0609    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -2.4077   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901   -2.6215   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -2.7257    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    1.6196   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8507    1.2889    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.0826    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.9334    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3509    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    2.1927    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    0.8250    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2350    2.9060   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174    2.8950   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550    1.2717   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107   -0.4465    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -0.5380    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22  3  1  0
 30 25  1  0
 16 11  1  0
 19 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  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      11.866  -1.007   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.866  -2.547   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.533  -3.317   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.533  -4.857   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.199  -5.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.865  -4.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.865  -3.317   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199  -2.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.531  -1.007   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       5.198  -0.237   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.531   2.073   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.866  -5.627   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.200  -4.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.534  -5.627   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.867  -4.857   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.201  -5.627   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.201  -7.167   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.867  -7.937   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.534  -7.167   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16                                                       
CONECT   23    4   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0252480
HETATM    1  C1  UNL     1      -2.468  -2.070  -2.785  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.061  -1.236  -1.806  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.261  -0.678  -0.818  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.910  -0.880  -0.720  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.132  -0.316   0.270  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.312  -0.547   0.354  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.932  -1.295  -0.498  1.00  0.00           N  
HETATM    8  N2  UNL     1       3.310  -1.456  -0.336  1.00  0.00           N  
HETATM    9  C6  UNL     1       4.196  -0.350  -0.298  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.675   0.803  -0.418  1.00  0.00           O  
HETATM   11  C7  UNL     1       5.631  -0.475  -0.132  1.00  0.00           C  
HETATM   12  C8  UNL     1       6.228  -1.693   0.000  1.00  0.00           C  
HETATM   13  C9  UNL     1       7.606  -1.752   0.156  1.00  0.00           C  
HETATM   14  C10 UNL     1       8.388  -0.642   0.183  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.779   0.590   0.049  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.416   0.661  -0.106  1.00  0.00           C  
HETATM   17  O3  UNL     1       8.761   1.573   0.104  1.00  0.00           O  
HETATM   18  C13 UNL     1       9.933   0.940   0.614  1.00  0.00           C  
HETATM   19  O4  UNL     1       9.766  -0.426   0.324  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.773   0.484   1.187  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.152   0.716   1.122  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.887   0.127   0.110  1.00  0.00           C  
HETATM   23  O5  UNL     1      -4.230   0.358   0.054  1.00  0.00           O  
HETATM   24  C17 UNL     1      -4.963   1.150   0.936  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.401   1.177   0.573  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.850   2.140  -0.286  1.00  0.00           C  
HETATM   27  C20 UNL     1      -8.199   2.161  -0.623  1.00  0.00           C  
HETATM   28  C21 UNL     1      -9.093   1.229  -0.106  1.00  0.00           C  
HETATM   29  C22 UNL     1      -8.607   0.277   0.753  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.275   0.227   1.108  1.00  0.00           C  
HETATM   31  H1  UNL     1      -1.504  -1.638  -3.160  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.122  -2.198  -3.673  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.223  -3.023  -2.303  1.00  0.00           H  
HETATM   34  H4  UNL     1      -0.418  -1.503  -1.437  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.837  -0.061   1.167  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.718  -2.408  -0.240  1.00  0.00           H  
HETATM   37  H7  UNL     1       5.690  -2.622  -0.009  1.00  0.00           H  
HETATM   38  H8  UNL     1       8.053  -2.726   0.259  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.931   1.620  -0.212  1.00  0.00           H  
HETATM   40  H10 UNL     1      10.851   1.289   0.101  1.00  0.00           H  
HETATM   41  H11 UNL     1      10.018   1.083   1.696  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.179   0.933   1.969  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.596   1.351   1.869  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.596   2.193   0.903  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.878   0.825   1.996  1.00  0.00           H  
HETATM   46  H16 UNL     1      -6.235   2.906  -0.739  1.00  0.00           H  
HETATM   47  H17 UNL     1      -8.617   2.895  -1.296  1.00  0.00           H  
HETATM   48  H18 UNL     1     -10.155   1.272  -0.392  1.00  0.00           H  
HETATM   49  H19 UNL     1      -9.311  -0.447   1.152  1.00  0.00           H  
HETATM   50  H20 UNL     1      -6.933  -0.538   1.788  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   34
CONECT    5    6   20   20
CONECT    6    7    7   35
CONECT    7    8
CONECT    8    9   36
CONECT    9   10   10   11
CONECT   11   12   12   16
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   19
CONECT   15   16   16   17
CONECT   16   39
CONECT   17   18
CONECT   18   19   40   41
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   24
CONECT   24   25   44   45
CONECT   25   26   26   30
CONECT   26   27   46
CONECT   27   28   28   47
CONECT   28   29   48
CONECT   29   30   30   49
CONECT   30   50
END

HMDB0252480
     RDKit          3D
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide
 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.4685   -2.0702   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609   -1.2361   -1.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -0.6778   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.8800   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -0.3157    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.5472    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322   -1.2948   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   -1.4564   -0.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.3495   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.8030   -0.4180 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311   -0.4753   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280   -1.6931    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -1.7519    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -0.6418    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    0.5896    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4156    0.6611   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    1.5727    0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9332    0.9404    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661   -0.4259    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733    0.4837    1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    0.7158    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    0.1267    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    0.3580    0.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    1.1503    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    1.1775    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495    2.1396   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1992    2.1610   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0934    1.2286   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072    0.2766    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2749    0.2273    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -1.6380   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1221   -2.1979   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2229   -3.0226   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -1.5029   -1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -0.0609    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -2.4077   -0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901   -2.6215   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -2.7257    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9311    1.6196   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8507    1.2889    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0176    1.0826    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    0.9334    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5956    1.3509    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957    2.1927    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8780    0.8250    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2350    2.9060   -0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174    2.8950   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550    1.2717   -0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107   -0.4465    1.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9334   -0.5380    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 22  3  1  0
 30 25  1  0
 16 11  1  0
 19 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  6 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 24 44  1  0
 24 45  1  0
 26 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3-Benzodioxolane-5-carboxylic acid 4'-benzyloxy-3'-methoxybenzylidene hydrazide	ChEBI
1,3-Benzodioxolane-5-carboxylate 4'-benzyloxy-3'-methoxybenzylidene hydrazide	Generator

Chemical Formula

C₂₃H₂₀N₂O₅

Average Molecular Weight

404.422

Monoisotopic Molecular Weight

404.137221752

IUPAC Name

N'-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-2H-1,3-benzodioxole-5-carbohydrazide

Traditional Name

N'-{[4-(benzyloxy)-3-methoxyphenyl]methylidene}-2H-1,3-benzodioxole-5-carbohydrazide

CAS Registry Number

Not Available

SMILES

COC1=C(OCC2=CC=CC=C2)C=CC(C=NNC(=O)C2=CC3=C(OCO3)C=C2)=C1

InChI Identifier

InChI=1S/C23H20N2O5/c1-27-21-11-17(7-9-19(21)28-14-16-5-3-2-4-6-16)13-24-25-23(26)18-8-10-20-22(12-18)30-15-29-20/h2-13H,14-15H2,1H3,(H,25,26)

InChI Key

ULOKADSYVZOTTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Phenol ether
Methoxybenzene
Phenoxy compound
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Acetal
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
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	4.03	ALOGPS
logP	4	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.25	ChemAxon
pKa (Strongest Basic)	1.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	78.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.54 m³·mol⁻¹	ChemAxon
Polarizability	41.9 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]+	193.028	30932474
DeepCCS	[M-H]-	190.67	30932474
DeepCCS	[M-2H]-	224.174	30932474
DeepCCS	[M+Na]+	199.403	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide	COC1=C(OCC2=CC=CC=C2)C=CC(C=NNC(=O)C2=CC3=C(OCO3)C=C2)=C1	4518.1	Standard polar	33892256
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide	COC1=C(OCC2=CC=CC=C2)C=CC(C=NNC(=O)C2=CC3=C(OCO3)C=C2)=C1	3029.3	Standard non polar	33892256
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide	COC1=C(OCC2=CC=CC=C2)C=CC(C=NNC(=O)C2=CC3=C(OCO3)C=C2)=C1	3896.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide,1TMS,isomer #1	COC1=CC(C=NN(C(=O)C2=CC=C3OCOC3=C2)[Si](C)(C)C)=CC=C1OCC1=CC=CC=C1	3612.8	Semi standard non polar	33892256
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide,1TMS,isomer #1	COC1=CC(C=NN(C(=O)C2=CC=C3OCOC3=C2)[Si](C)(C)C)=CC=C1OCC1=CC=CC=C1	3462.0	Standard non polar	33892256
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide,1TMS,isomer #1	COC1=CC(C=NN(C(=O)C2=CC=C3OCOC3=C2)[Si](C)(C)C)=CC=C1OCC1=CC=CC=C1	4903.8	Standard polar	33892256
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide,1TBDMS,isomer #1	COC1=CC(C=NN(C(=O)C2=CC=C3OCOC3=C2)[Si](C)(C)C(C)(C)C)=CC=C1OCC1=CC=CC=C1	3811.9	Semi standard non polar	33892256
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide,1TBDMS,isomer #1	COC1=CC(C=NN(C(=O)C2=CC=C3OCOC3=C2)[Si](C)(C)C(C)(C)C)=CC=C1OCC1=CC=CC=C1	3644.7	Standard non polar	33892256
1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide,1TBDMS,isomer #1	COC1=CC(C=NN(C(=O)C2=CC=C3OCOC3=C2)[Si](C)(C)C(C)(C)C)=CC=C1OCC1=CC=CC=C1	4889.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-6923000000-4a7fd0db0c4027d3d0eb	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide 10V, Positive-QTOF	splash10-0a4i-1100900000-82b253ead7f18b4a97f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide 20V, Positive-QTOF	splash10-0006-9200200000-5b79ef0db7f0ad39c066	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide 40V, Positive-QTOF	splash10-0006-9300000000-04d82e933fc6076efd09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide 10V, Negative-QTOF	splash10-0udi-0000900000-eb0920f167610665ca18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide 20V, Negative-QTOF	splash10-0006-9002000000-1ea534021c9f26acadcc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide 40V, Negative-QTOF	splash10-0006-9111000000-98b246ef87a1fead8d96	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

Not Available

Chemspider ID

1078684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1285955

PDB ID

Not Available

ChEBI ID

131493

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 1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide (HMDB0252480)

MOL for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

3D MOL for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

3D SDF for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

3D-SDF for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

PDB for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

3D PDB for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

SMILES for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

INCHI for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

Structure for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

3D Structure for HMDB0252480 (1,3-Benzodioxolane-5-carboxylicacid4'-benzyloxy-3'-methoxybenzylidenehydrazide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra