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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:30:08 UTC

Update Date

2021-09-26 23:01:56 UTC

HMDB ID

HMDB0250473

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Corydalin

Description

Corydalin belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton. Based on a literature review very few articles have been published on Corydalin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Corydalin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Corydalin 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

  Mrv1533004161522122D          

 27 30  0  0  0  0            999 V2000
    1.6820   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7775    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  1  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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0250473
     RDKit          3D
Corydalin
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.2328   -2.0300    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -0.7470    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -0.5720    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -1.5778    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -1.3746    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.1553   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    0.8782   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.6645   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    1.6875   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    2.9655   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.1842   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    1.2018    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    1.0879    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    1.0714    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    1.9468    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    1.8620    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    0.8784    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    0.8377    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    1.7309    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.0073   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.9642   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -2.2529   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.1322   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.8210   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.0237   -1.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.9699    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.4907    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -2.7111    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -2.3521    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.0226    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.5472    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    1.8692   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    2.9247   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    3.6635   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    3.4257    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    0.6362   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.2219   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    2.1180    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    0.5290    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    0.6608    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    2.7114    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.5613    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    1.3705    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    1.8098    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    2.7657    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -2.3963    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.0532   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -2.4539   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -1.7935   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.3994   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -2.8556   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.6240    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -3.1280    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.0882   -0.8603 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
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 11  1  0
 27  5  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

  Mrv1533004161522122D          

 27 30  0  0  0  0            999 V2000
    1.6820   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -3.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -3.7775    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  1  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  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250473

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1OC)C1C(C)C3=CC=C(OC)C(OC)=C3CN1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3

> <INCHI_KEY>
VRSRXLJTYQVOHC-UHFFFAOYSA-N

> <FORMULA>
C22H27NO4

> <MOLECULAR_WEIGHT>
369.461

> <EXACT_MASS>
369.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.91909099310165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,10,11-tetramethoxy-13-methyl-7,8,12b,13-tetrahydro-5H-6-azatetraphene

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.512947546666666

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.245500833106087

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
105.8271

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,10,11-tetramethoxy-13-methyl-7,8,12b,13-tetrahydro-5H-6-azatetraphene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250473
     RDKit          3D
Corydalin
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.2328   -2.0300    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -0.7470    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -0.5720    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -1.5778    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -1.3746    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.1553   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    0.8782   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.6645   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    1.6875   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    2.9655   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.1842   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    1.2018    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    1.0879    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    1.0714    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    1.9468    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    1.8620    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    0.8784    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    0.8377    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    1.7309    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.0073   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.9642   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -2.2529   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.1322   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.8210   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.0237   -1.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.9699    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.4907    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -2.7111    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -2.3521    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.0226    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.5472    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    1.8692   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    2.9247   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    3.6635   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    3.4257    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    0.6362   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.2219   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    2.1180    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    0.5290    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    0.6608    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    2.7114    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.5613    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    1.3705    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    1.8098    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    2.7657    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -2.3963    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.0532   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -2.4539   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -1.7935   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.3994   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -2.8556   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.6240    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -3.1280    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.0882   -0.8603 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
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 11  1  0
 27  5  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  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       3.140  -5.887   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.644  -4.432   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.197  -1.813   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.246  -0.649   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.750  -3.268   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.254  -1.813   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.197  -5.887   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.660  -6.760   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.148  -7.051   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    8   23                                                  
CONECT   23   22    5   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0250473
HETATM    1  C1  UNL     1       6.233  -2.030   1.238  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.844  -0.747   0.784  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.524  -0.572   0.392  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.583  -1.578   0.423  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.271  -1.375   0.026  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.865  -0.155  -0.415  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.807   0.878  -0.454  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.119   0.664  -0.053  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.048   1.687  -0.092  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.649   2.966  -0.547  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.499   0.184  -0.864  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.154   1.202   0.004  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.299   1.088   1.461  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.629   1.071   0.026  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.380   1.947   0.807  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.756   1.862   0.858  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.413   0.878   0.112  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.795   0.838   0.200  1.00  0.00           O  
HETATM   19  C16 UNL     1      -6.541   1.731   0.995  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.690   0.007  -0.662  1.00  0.00           C  
HETATM   21  O4  UNL     1      -4.325  -0.964  -1.400  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.629  -2.253  -0.977  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.311   0.132  -0.681  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.577  -0.821  -1.524  1.00  0.00           C  
HETATM   25  N1  UNL     1      -0.255  -1.024  -1.040  1.00  0.00           N  
HETATM   26  C21 UNL     1      -0.118  -1.970   0.013  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.320  -2.491   0.084  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.153  -2.711   0.359  1.00  0.00           H  
HETATM   29  H2  UNL     1       5.537  -2.352   2.035  1.00  0.00           H  
HETATM   30  H3  UNL     1       7.257  -2.023   1.662  1.00  0.00           H  
HETATM   31  H4  UNL     1       3.929  -2.547   0.780  1.00  0.00           H  
HETATM   32  H5  UNL     1       2.534   1.869  -0.797  1.00  0.00           H  
HETATM   33  H6  UNL     1       4.154   2.925  -1.548  1.00  0.00           H  
HETATM   34  H7  UNL     1       5.492   3.663  -0.622  1.00  0.00           H  
HETATM   35  H8  UNL     1       3.894   3.426   0.139  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.613   0.636  -1.890  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.156   2.222  -0.363  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.291   2.118   1.885  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.471   0.529   2.065  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.296   0.661   1.552  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.876   2.711   1.387  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.276   2.561   1.475  1.00  0.00           H  
HETATM   43  H16 UNL     1      -7.581   1.370   1.074  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.098   1.810   2.005  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.542   2.766   0.573  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.222  -2.396   0.046  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.131  -3.053  -1.600  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.718  -2.454  -0.907  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.085  -1.793  -1.612  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.500  -0.399  -2.561  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.738  -2.856  -0.237  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.434  -1.624   1.006  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.420  -3.128   0.977  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.461  -3.088  -0.860  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   27
CONECT    6    7   11
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10
CONECT   10   33   34   35
CONECT   11   12   25   36
CONECT   12   13   14   37
CONECT   13   38   39   40
CONECT   14   15   15   23
CONECT   15   16   41
CONECT   16   17   17   42
CONECT   17   18   20
CONECT   18   19
CONECT   19   43   44   45
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   46   47   48
CONECT   23   24
CONECT   24   25   49   50
CONECT   25   26
CONECT   26   27   51   52
CONECT   27   53   54
END

HMDB0250473
     RDKit          3D
Corydalin
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.2328   -2.0300    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -0.7470    0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241   -0.5720    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834   -1.5778    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711   -1.3746    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.1553   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    0.8782   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1187    0.6645   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0475    1.6875   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    2.9655   -0.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4985    0.1842   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1544    1.2018    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    1.0879    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285    1.0714    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3805    1.9468    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    1.8620    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    0.8784    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    0.8377    0.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    1.7309    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.0073   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3247   -0.9642   -1.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293   -2.2529   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.1322   -0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5774   -0.8210   -1.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -1.0237   -1.0402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180   -1.9699    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.4907    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1526   -2.7111    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5370   -2.3521    2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.0226    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.5472    0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    1.8692   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    2.9247   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    3.6635   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    3.4257    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135    0.6362   -1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    2.2219   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    2.1180    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    0.5290    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    0.6608    1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    2.7114    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2761    2.5613    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806    1.3705    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0984    1.8098    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417    2.7657    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2225   -2.3963    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1308   -3.0532   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -2.4539   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -1.7935   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001   -0.3994   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -2.8556   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.6240    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -3.1280    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611   -3.0882   -0.8603 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
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8  3  1  0
 25 11  1  0
 27  5  1  0
 23 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 24 49  1  0
 24 50  1  0
 26 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,3,9,10-Tetramethoxy-13a-methyl-13ab-berbine	MeSH
D-Corydaline	MeSH
Corydaline	MeSH

Chemical Formula

C₂₂H₂₇NO₄

Average Molecular Weight

369.461

Monoisotopic Molecular Weight

369.194008353

IUPAC Name

3,4,10,11-tetramethoxy-13-methyl-7,8,12b,13-tetrahydro-5H-6-azatetraphene

Traditional Name

3,4,10,11-tetramethoxy-13-methyl-7,8,12b,13-tetrahydro-5H-6-azatetraphene

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C1C(C)C3=CC=C(OC)C(OC)=C3CN1CC2

InChI Identifier

InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3

InChI Key

VRSRXLJTYQVOHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Protoberberine alkaloids and derivatives

Sub Class

Not Available

Direct Parent

Protoberberine alkaloids and derivatives

Alternative Parents

Substituents

Protoberberine skeleton
Tetrahydroprotoberberine skeleton
Tetrahydroisoquinoline
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (CORYDALINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.42	ALOGPS
logP	3.51	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	5.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.83 m³·mol⁻¹	ChemAxon
Polarizability	41.92 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	186.81	30932474
DeepCCS	[M-H]-	184.452	30932474
DeepCCS	[M-2H]-	218.693	30932474
DeepCCS	[M+Na]+	193.92	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.2	32859911
AllCCS	[M+NH4]+	194.2	32859911
AllCCS	[M+Na]+	194.9	32859911
AllCCS	[M-H]-	193.5	32859911
AllCCS	[M+Na-2H]-	193.4	32859911
AllCCS	[M+HCOO]-	193.5	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corydalin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-0349000000-7d3f79801a2d13fd917b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corydalin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Corydalin 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 - Corydalin 6V, Positive-QTOF	splash10-00di-0409000000-05cb081eeb5ba3addb64	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corydalin 10V, Positive-QTOF	splash10-00di-0009000000-c848c931ba3722e52564	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corydalin 20V, Positive-QTOF	splash10-00di-0019000000-f6f24077f3c6d46a2c59	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corydalin 40V, Positive-QTOF	splash10-0kl0-0596000000-852086340514e80dfe9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corydalin 10V, Negative-QTOF	splash10-014i-0009000000-c0ba1eb41e4da66256c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corydalin 20V, Negative-QTOF	splash10-014i-0009000000-764394ab5a5ffcd119f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corydalin 40V, Negative-QTOF	splash10-01bi-0049000000-e9021b08a8ad8ae94155	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

C00026115

Chemspider ID

289164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

326549

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 Corydalin (HMDB0250473)

MOL for HMDB0250473 (Corydalin)

3D MOL for HMDB0250473 (Corydalin)

3D SDF for HMDB0250473 (Corydalin)

3D-SDF for HMDB0250473 (Corydalin)

PDB for HMDB0250473 (Corydalin)

3D PDB for HMDB0250473 (Corydalin)

SMILES for HMDB0250473 (Corydalin)

INCHI for HMDB0250473 (Corydalin)

Structure for HMDB0250473 (Corydalin)

3D Structure for HMDB0250473 (Corydalin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra