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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:48:50 UTC

Update Date

2021-09-26 23:01:02 UTC

HMDB ID

HMDB0249900

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Chelidonine

Description

24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety. Based on a literature review very few articles have been published on 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chelidonine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chelidonine 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

  Mrv1533004181500132D          

 26 31  0  0  0  0            999 V2000
    8.1844   -3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -2.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   -2.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END

HMDB0249900
     RDKit          3D
Chelidonine
 45 50  0  0  0  0  0  0  0  0999 V2000
    0.2446    2.4728   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    1.4016    0.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.1895    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.3037   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -0.8513   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -1.7378   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.4696   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.3043   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.6068   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    1.6810   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    1.3512   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.2652   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.0229   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.2502   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.1648   -1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -2.4624    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.1941    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.3146    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.2282    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    1.0170    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.1484    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.0437    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    0.2269   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    1.9297    1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    1.3118    2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -0.0537    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    2.5585   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    3.4368   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    2.2701   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.1875    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.7140    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -2.6266   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -2.1603   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    1.0360   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    2.2565   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.1363    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -3.1079   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.6437   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -2.9249    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -3.1465    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -2.3173    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    2.1223    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.4148   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    1.6737    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    1.4982    3.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 23  2  1  0
  9  4  1  0
 23 13  1  0
 12  8  1  0
 22 17  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
M  END

  Mrv1533004181500132D          

 26 31  0  0  0  0            999 V2000
    8.1844   -3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894   -2.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703   -2.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -2.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0815   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -2.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855   -0.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8427   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1567   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -1.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   -2.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1467   -2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8326   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249900

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC2=C3OCOC3=CC=C2C2C(O)CC3=CC4=C(OCO4)C=C3C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3

> <INCHI_KEY>
GHKISGDRQRSCII-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.374

> <EXACT_MASS>
353.126322716

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52550116415233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.054744725000001

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.643888937236742

> <JCHEM_PKA_STRONGEST_BASIC>
5.163674482212123

> <JCHEM_POLAR_SURFACE_AREA>
60.390000000000015

> <JCHEM_REFRACTIVITY>
93.00819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chelidonine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249900
     RDKit          3D
Chelidonine
 45 50  0  0  0  0  0  0  0  0999 V2000
    0.2446    2.4728   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    1.4016    0.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.1895    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.3037   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -0.8513   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -1.7378   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.4696   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.3043   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.6068   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    1.6810   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    1.3512   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.2652   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.0229   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.2502   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.1648   -1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -2.4624    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.1941    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.3146    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.2282    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    1.0170    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.1484    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.0437    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    0.2269   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    1.9297    1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    1.3118    2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -0.0537    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    2.5585   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    3.4368   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    2.2701   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.1875    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.7140    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -2.6266   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -2.1603   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    1.0360   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    2.2565   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.1363    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -3.1079   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.6437   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -2.9249    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -3.1465    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -2.3173    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    2.1223    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.4148   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    1.6737    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    1.4982    3.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 23  2  1  0
  9  4  1  0
 23 13  1  0
 12  8  1  0
 22 17  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      15.277  -5.926   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      14.354  -4.694   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      12.825  -4.878   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.901  -3.646   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.372  -3.830   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.485  -5.090   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.014  -4.636   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.991  -3.096   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.448  -2.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.053  -1.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.582  -0.998   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.506  -2.230   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.035  -2.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.640  -0.630   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.716   0.602   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.169  -0.446   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.093  -1.678   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.622  -1.493   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.545  -2.726   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.079  -2.863   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.422  -4.365   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.100  -5.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.940  -4.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.411  -4.326   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.488  -3.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.959  -3.278   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   17   26                                                  
CONECT   26   25    2   13                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   62    0
END

COMPND    HMDB0249900
HETATM    1  C1  UNL     1       0.245   2.473  -0.771  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.283   1.402   0.187  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.638   1.189   0.590  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.372   0.304  -0.379  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.694  -0.851  -0.722  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.275  -1.738  -1.607  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.533  -1.470  -2.149  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.168  -0.304  -1.774  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.608   0.607  -0.886  1.00  0.00           C  
HETATM   10  O1  UNL     1       4.450   1.681  -0.686  1.00  0.00           O  
HETATM   11  C9  UNL     1       5.686   1.351  -1.262  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.407   0.265  -2.116  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.383  -1.023  -0.088  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.357  -2.250  -0.526  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.847  -2.165  -1.818  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.479  -2.462   0.457  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.191  -1.194   0.784  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.417  -1.315   1.464  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.173  -0.228   1.826  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.680   1.017   1.496  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.480   1.148   0.830  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.708   0.044   0.460  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.422   0.227  -0.258  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.622   1.930   1.968  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.517   1.312   2.872  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.391  -0.054   2.487  1.00  0.00           O  
HETATM   27  H1  UNL     1      -0.688   2.558  -1.333  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.482   3.437  -0.260  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.050   2.270  -1.516  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.143   2.187   0.590  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.741   0.714   1.585  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.735  -2.627  -1.861  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.994  -2.160  -2.843  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.442   1.036  -0.504  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.036   2.256  -1.827  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.567  -1.136   1.015  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.320  -3.108  -0.471  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.691  -2.644  -1.965  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.100  -2.925   1.413  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.266  -3.147   0.020  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.785  -2.317   1.715  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.087   2.122   0.567  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.674   0.415  -1.340  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.556   1.674   2.745  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.120   1.498   3.891  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   23
CONECT    3    4   30   31
CONECT    4    5    5    9
CONECT    5    6   13
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11
CONECT   11   12   34   35
CONECT   13   14   23   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   17   39   40
CONECT   17   18   18   22
CONECT   18   19   41
CONECT   19   20   20   26
CONECT   20   21   24
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   43
CONECT   24   25
CONECT   25   26   44   45
END

HMDB0249900
     RDKit          3D
Chelidonine
 45 50  0  0  0  0  0  0  0  0999 V2000
    0.2446    2.4728   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    1.4016    0.1868 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378    1.1895    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724    0.3037   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -0.8513   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -1.7378   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334   -1.4696   -2.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -0.3043   -1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    0.6068   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    1.6810   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    1.3512   -1.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4073    0.2652   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.0229   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -2.2502   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.1648   -1.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   -2.4624    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906   -1.1941    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4174   -1.3146    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -0.2282    1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    1.0170    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.1484    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.0437    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    0.2269   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    1.9297    1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    1.3118    2.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3913   -0.0537    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    2.5585   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    3.4368   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    2.2701   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.1875    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    0.7140    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -2.6266   -1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -2.1603   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    1.0360   -0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    2.2565   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668   -1.1363    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -3.1079   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.6437   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998   -2.9249    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2659   -3.1465    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -2.3173    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0865    2.1223    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738    0.4148   -1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563    1.6737    2.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199    1.4982    3.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 23  2  1  0
  9  4  1  0
 23 13  1  0
 12  8  1  0
 22 17  1  0
 26 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  6 32  1  0
  7 33  1  0
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 21 42  1  0
 23 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₅

Average Molecular Weight

353.374

Monoisotopic Molecular Weight

353.126322716

IUPAC Name

24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-2,4(8),9,14,16,21-hexaen-12-ol

Traditional Name

chelidonine

CAS Registry Number

Not Available

SMILES

CN1CC2=C3OCOC3=CC=C2C2C(O)CC3=CC4=C(OCO4)C=C3C12

InChI Identifier

InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3

InChI Key

GHKISGDRQRSCII-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexahydrobenzophenanthridine alkaloids. These are alkaloids containing a hexahydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a hexahydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Hexahydrobenzophenanthridine alkaloids

Direct Parent

Hexahydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Hexahydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Quinoline
Tetrahydroisoquinoline
Tetralin
Benzodioxole
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Acetal
Azacycle
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alcohol
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)

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0249900)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (HMDB: HMDB0249900)

Biochemical process

Cell cycle (HMDB: HMDB0249900)

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	1.77	ALOGPS
logP	2.05	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	5.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.39 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.01 m³·mol⁻¹	ChemAxon
Polarizability	37.53 Å³	ChemAxon
Number of Rings	6	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]-	210.65	30932474
DeepCCS	[M+Na]+	185.879	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	186.2	32859911
AllCCS	[M+Na]+	187.0	32859911
AllCCS	[M-H]-	183.3	32859911
AllCCS	[M+Na-2H]-	182.6	32859911
AllCCS	[M+HCOO]-	181.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chelidonine	CN1CC2=C3OCOC3=CC=C2C2C(O)CC3=CC4=C(OCO4)C=C3C12	4187.7	Standard polar	33892256
Chelidonine	CN1CC2=C3OCOC3=CC=C2C2C(O)CC3=CC4=C(OCO4)C=C3C12	2852.5	Standard non polar	33892256
Chelidonine	CN1CC2=C3OCOC3=CC=C2C2C(O)CC3=CC4=C(OCO4)C=C3C12	3136.4	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 - Chelidonine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-0938000000-df7fdb4c618d5b946bff	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chelidonine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chelidonine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chelidonine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 20V, Positive-QTOF	splash10-004i-0194000000-be8fa25a2bf15a10e361	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 10V, Positive-QTOF	splash10-0udi-0019000000-abe6a561e8e8103d2094	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 35V, Positive-QTOF	splash10-05fr-0029000000-bef7e9f60cfa69115912	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 45V, Positive-QTOF	splash10-05fr-0029000000-0ee2c1d11ca051adafb8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 15V, Positive-QTOF	splash10-0zi0-0039000000-c834869dde715408ce0e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 10V, Positive-QTOF	splash10-0udi-0009000000-0c8d9111e987c6e5d60d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 20V, Positive-QTOF	splash10-004i-0094000000-6d3922360558ffc93cae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 30V, Positive-QTOF	splash10-004j-0090000000-81f7758819f477174f41	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Chelidonine 40V, Positive-QTOF	splash10-00mt-0590000000-de0f8d48af6c88aa95c3	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chelidonine 10V, Positive-QTOF	splash10-0udi-0009000000-01940111d64308422135	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chelidonine 20V, Positive-QTOF	splash10-0f79-0009000000-da2e160bcce16016c601	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chelidonine 40V, Positive-QTOF	splash10-0083-1349000000-9f896162061cf22e138b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chelidonine 10V, Negative-QTOF	splash10-0udi-0009000000-f71db31d05be47dcf661	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chelidonine 20V, Negative-QTOF	splash10-0ul0-0009000000-f5ec2d5eff6e16aa9db0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chelidonine 40V, Negative-QTOF	splash10-0uki-0009000000-33c91459adb5371644ea	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

9741

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10147

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 Chelidonine (HMDB0249900)

MOL for HMDB0249900 (Chelidonine)

3D MOL for HMDB0249900 (Chelidonine)

3D SDF for HMDB0249900 (Chelidonine)

3D-SDF for HMDB0249900 (Chelidonine)

PDB for HMDB0249900 (Chelidonine)

3D PDB for HMDB0249900 (Chelidonine)

SMILES for HMDB0249900 (Chelidonine)

INCHI for HMDB0249900 (Chelidonine)

Structure for HMDB0249900 (Chelidonine)

3D Structure for HMDB0249900 (Chelidonine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra