Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:33:52 UTC

Update Date

2021-09-26 23:06:20 UTC

HMDB ID

HMDB0253237

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydrastine

Description

HYDRASTINE, also known as beta-hydrastine or isocoryne, belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide. Based on a literature review very few articles have been published on HYDRASTINE. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydrastine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydrastine 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


  Mrv1533004161508502D          

 28 32  0  0  0  0            999 V2000
   -0.6397   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -4.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    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
    2.0964   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -5.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -5.7554    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 N   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
    0.7145   -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
    2.1434   -1.2375    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END

HMDB0253237
     RDKit          3D
Hydrastine
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.2273   -1.2599    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -0.2919    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.3549   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.4057    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.5283    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.5765   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.4748   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.6009   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.6692   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.8755   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.3717   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    2.4256   -2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    0.8045   -1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -0.3903   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.2136    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    0.2250   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    0.4131   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.8301   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    1.0457   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.8636    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.4509    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.2195    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.1048    2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.3719    0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -2.4800    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.4493   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    1.1737   -2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    1.0994   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -2.2031    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -1.5497    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -0.9102    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -2.1719    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -2.3932    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    3.6766   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    2.8752   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.1183   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -1.2325   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.5988    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.2345   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.0357    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    0.1663    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.0594    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -1.8891    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -1.1878    3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -2.4951    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -2.4056   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.4342    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    0.1557   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084    1.9374   -2.7473 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
  8  3  1  0
 24 15  1  0
 14  6  1  0
 21 16  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
M  END


  Mrv1533004161508502D          

 28 32  0  0  0  0            999 V2000
   -0.6397   -5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -4.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -4.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975   -3.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    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
    2.0964   -2.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -5.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -5.7554    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 N   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
    0.7145   -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
    2.1434   -1.2375    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 15 28  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253237

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C2C(OC(=O)C2=C1OC)C1N(C)CCC2=CC3=C(OCO3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3

> <INCHI_KEY>
JZUTXVTYJDCMDU-UHFFFAOYSA-N

> <FORMULA>
C21H21NO6

> <MOLECULAR_WEIGHT>
383.4

> <EXACT_MASS>
383.1368874

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91434322366317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-3-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.738381303666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.048712208518538

> <JCHEM_PKA_STRONGEST_BASIC>
7.262576168194452

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
100.6129

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydrastine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253237
     RDKit          3D
Hydrastine
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.2273   -1.2599    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -0.2919    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.3549   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.4057    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.5283    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.5765   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.4748   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.6009   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.6692   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.8755   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.3717   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    2.4256   -2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    0.8045   -1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -0.3903   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.2136    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    0.2250   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    0.4131   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.8301   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    1.0457   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.8636    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.4509    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.2195    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.1048    2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.3719    0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -2.4800    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.4493   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    1.1737   -2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    1.0994   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -2.2031    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -1.5497    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -0.9102    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -2.1719    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -2.3932    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    3.6766   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    2.8752   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.1183   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -1.2325   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.5988    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.2345   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.0357    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    0.1663    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.0594    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -1.8891    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -1.1878    3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -2.4951    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -2.4056   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.4342    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    0.1557   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084    1.9374   -2.7473 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
  8  3  1  0
 24 15  1  0
 14  6  1  0
 21 16  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.194 -10.423   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.670  -8.959   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.639  -7.814   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.115  -6.349   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.085  -5.205   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.421  -5.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.913  -5.525   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.343  -8.236   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.867  -8.134   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.343  -9.599   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.312 -10.743   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.133  -2.786   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    6   12                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    7   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   15   20                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0253237
HETATM    1  C1  UNL     1      -6.227  -1.260   0.886  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.556  -0.292   0.118  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.205  -0.355  -0.157  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.462  -1.406   0.333  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.109  -1.528   0.095  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.459  -0.576  -0.657  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.201   0.475  -1.147  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.571   0.601  -0.908  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.302   1.669  -1.411  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.473   2.876  -0.702  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.325   1.372  -1.917  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.696   2.426  -2.496  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.061   0.805  -1.854  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.068  -0.390  -1.098  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.799  -0.214   0.081  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.183   0.225  -0.180  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.740   0.413  -1.426  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.062   0.830  -1.568  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.787   1.046  -0.421  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.251   0.864   0.858  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.941   0.451   0.958  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.255   0.219   2.254  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.551  -1.105   2.170  1.00  0.00           C  
HETATM   24  N1  UNL     1       0.874  -1.372   0.948  1.00  0.00           N  
HETATM   25  C20 UNL     1       1.538  -2.480   0.289  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.057   1.449  -0.837  1.00  0.00           O  
HETATM   27  C21 UNL     1       6.238   1.174  -2.213  1.00  0.00           C  
HETATM   28  O6  UNL     1       4.882   1.099  -2.655  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.423  -2.203   0.319  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.676  -1.550   1.807  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.221  -0.910   1.232  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.946  -2.172   0.929  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.577  -2.393   0.517  1.00  0.00           H  
HETATM   34  H6  UNL     1      -4.611   3.677  -1.470  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.341   2.875  -0.040  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.576   3.118  -0.102  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.209  -1.232  -1.761  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.336   0.599   0.716  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.147   0.234  -2.292  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.830   1.036   1.756  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.971   0.166   3.100  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.558   1.059   2.503  1.00  0.00           H  
HETATM   43  H15 UNL     1       2.331  -1.889   2.399  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.835  -1.188   3.040  1.00  0.00           H  
HETATM   45  H17 UNL     1       2.604  -2.495   0.634  1.00  0.00           H  
HETATM   46  H18 UNL     1       1.566  -2.406  -0.797  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.022  -3.434   0.539  1.00  0.00           H  
HETATM   48  H20 UNL     1       6.715   0.156  -2.256  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.808   1.937  -2.747  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   14
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   34   35   36
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   37
CONECT   15   16   24   38
CONECT   16   17   17   21
CONECT   17   18   39
CONECT   18   19   19   28
CONECT   19   20   26
CONECT   20   21   21   40
CONECT   21   22
CONECT   22   23   41   42
CONECT   23   24   43   44
CONECT   24   25
CONECT   25   45   46   47
CONECT   26   27
CONECT   27   28   48   49
END

HMDB0253237
     RDKit          3D
Hydrastine
 49 53  0  0  0  0  0  0  0  0999 V2000
   -6.2273   -1.2599    0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5563   -0.2919    0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.3549   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -1.4057    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.5283    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587   -0.5765   -0.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    0.4748   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    0.6009   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.6692   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4728    2.8755   -0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    1.3717   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6959    2.4256   -2.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614    0.8045   -1.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -0.3903   -1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -0.2136    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    0.2250   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397    0.4131   -1.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.8301   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    1.0457   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    0.8636    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    0.4509    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.2195    2.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.1048    2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -1.3719    0.9482 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376   -2.4800    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    1.4493   -0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    1.1737   -2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    1.0994   -2.6551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -2.2031    0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6765   -1.5497    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   -0.9102    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -2.1719    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -2.3932    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    3.6766   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3409    2.8752   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    3.1183   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2089   -1.2325   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    0.5988    0.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    0.2345   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8297    1.0357    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    0.1663    3.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583    1.0594    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306   -1.8891    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -1.1878    3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039   -2.4951    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664   -2.4056   -0.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218   -3.4342    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    0.1557   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8084    1.9374   -2.7473 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
  8  3  1  0
 24 15  1  0
 14  6  1  0
 21 16  1  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 15 38  1  0
 17 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 25 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
beta-Hydrastine	MeSH
Hydrastine hydrochloride, (S-(r,s))-isomer	MeSH
Hydrastine, (R-(r,r))-isomer	MeSH
Hydrastine, (R-(r,s))-isomer	MeSH
Isocoryne	MeSH
(+)-Hydrastine	ChEMBL

Chemical Formula

C₂₁H₂₁NO₆

Average Molecular Weight

383.4

Monoisotopic Molecular Weight

383.1368874

IUPAC Name

6,7-dimethoxy-3-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one

Traditional Name

hydrastine

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(OC(=O)C2=C1OC)C1N(C)CCC2=CC3=C(OCO3)C=C12

InChI Identifier

InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3

InChI Key

JZUTXVTYJDCMDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Phthalide isoquinolines

Sub Class

Not Available

Direct Parent

Phthalide isoquinolines

Alternative Parents

Substituents

Phthalide isoquinoline
Isobenzofuranone
Benzofuranone
Tetrahydroisoquinoline
Phthalide
Benzodioxole
Isocoumaran
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Acetal
Carboxylic acid derivative
Oxacycle
Ether
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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	2.22	ALOGPS
logP	2.74	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.05	ChemAxon
pKa (Strongest Basic)	7.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.61 m³·mol⁻¹	ChemAxon
Polarizability	39.91 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	217.308	30932474
DeepCCS	[M+Na]+	192.535	30932474
AllCCS	[M+H]+	191.3	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	189.5	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydrastine	COC1=CC=C2C(OC(=O)C2=C1OC)C1N(C)CCC2=CC3=C(OCO3)C=C12	4406.4	Standard polar	33892256
Hydrastine	COC1=CC=C2C(OC(=O)C2=C1OC)C1N(C)CCC2=CC3=C(OCO3)C=C12	3039.7	Standard non polar	33892256
Hydrastine	COC1=CC=C2C(OC(=O)C2=C1OC)C1N(C)CCC2=CC3=C(OCO3)C=C12	3024.5	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 - Hydrastine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0900000000-56d2f49ba2adc9b05c3f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrastine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrastine 6V, Positive-QTOF	splash10-001i-0239000000-62f54331db3b9a6b01f9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrastine 6V, Positive-QTOF	splash10-001i-0239000000-97ea82e00f169b3479d9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrastine 10V, Positive-QTOF	splash10-001i-0109000000-9b96e04e82d328cdf374	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrastine 40V, Positive-QTOF	splash10-0006-0390000000-9a49ad8152c8b21b10e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Hydrastine 20V, Positive-QTOF	splash10-00dl-0439000000-4f51a16ca78f7e7d3d41	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrastine 10V, Positive-QTOF	splash10-001i-0009000000-b8ef21387fa1391d148c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrastine 20V, Positive-QTOF	splash10-001l-0509000000-adceb6701159e2aea6c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrastine 40V, Positive-QTOF	splash10-0007-0936000000-7770d80883775998bab8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrastine 10V, Negative-QTOF	splash10-001i-0009000000-2aef93412e0015b83d28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrastine 20V, Negative-QTOF	splash10-001i-0009000000-e231e8e84153fb8cdc51	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrastine 40V, Negative-QTOF	splash10-01q0-0419000000-a0824011c79e88aac114	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

C00001867

Chemspider ID

1269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1309

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 Hydrastine (HMDB0253237)

MOL for HMDB0253237 (Hydrastine)

3D MOL for HMDB0253237 (Hydrastine)

3D SDF for HMDB0253237 (Hydrastine)

3D-SDF for HMDB0253237 (Hydrastine)

PDB for HMDB0253237 (Hydrastine)

3D PDB for HMDB0253237 (Hydrastine)

SMILES for HMDB0253237 (Hydrastine)

INCHI for HMDB0253237 (Hydrastine)

Structure for HMDB0253237 (Hydrastine)

3D Structure for HMDB0253237 (Hydrastine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra