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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:01:50 UTC

Update Date

2021-09-26 22:58:57 UTC

HMDB ID

HMDB0248601

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aritmina

Description

Aritmina, also known as ajmaline or cardiorythmine, belongs to the class of organic compounds known as ajmaline-sarpagine alkaloids. These are organic compounds containing either of the ajmalan, sarpagan skeleton, or derivative thereof. The Sarpagine (Akuammidine) group, based on the sarpagan nucleus, arises from bond formation between C-16 and C-5 of the corynantheine precursor. Ajmaline alkaloids are based on a 17,19-secoyohimban skeleton (oxayohimban) which is invariably present as an ether. Based on a literature review very few articles have been published on Aritmina. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aritmina is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aritmina 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

HMDB0248601
     RDKit          3D
Aritmina
 50 55  0  0  0  0  0  0  0  0999 V2000
   -4.7982   -0.6449    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -0.0796   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    0.7786    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.1329    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.2480    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.4864   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.9200   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.1845    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    2.2382    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.1678    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    0.1102    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -0.9878    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -2.0530   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -2.0463   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.9323   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -0.5925   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.9848   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.4886   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.9417    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -1.1939    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.5864    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.9704   -1.3234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.3702   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    0.9588   -2.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -0.1692    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -1.7406    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -0.4514    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    0.4839   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.9539   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.6528    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.1977    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.1396    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.0497    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    2.5939   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.2286   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    3.0418    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    2.7321    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.7734    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    0.9638    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -1.0038    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -2.9331   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -2.9231   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.0679   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.4610   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.8707   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.8903    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.8733    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -2.9925    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    2.4853   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.3491   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 19  4  1  0
 22  6  1  0
 16  7  1  0
 15 10  1  0
 20 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
M  END


  Mrv1533004161519252D          

 24 29  0  0  0  0            999 V2000
   -1.2724    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    1.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969   -0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451   -0.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1182   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -0.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6022   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9651   -1.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -0.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709   -1.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248601

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1C2CC3C4N(C)C5=CC=CC=C5C44CC(C2C4O)N3C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3

> <INCHI_KEY>
CJDRUOGAGYHKKD-UHFFFAOYSA-N

> <FORMULA>
C20H26N2O2

> <MOLECULAR_WEIGHT>
326.44

> <EXACT_MASS>
326.199428085

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.600250346919005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-14,18-diol

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.8508077869999995

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.329058596520166

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28015557494178

> <JCHEM_PKA_STRONGEST_BASIC>
7.1953337407340285

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
92.56580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
siddiqui

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248601
     RDKit          3D
Aritmina
 50 55  0  0  0  0  0  0  0  0999 V2000
   -4.7982   -0.6449    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -0.0796   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    0.7786    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.1329    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.2480    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.4864   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.9200   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.1845    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    2.2382    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.1678    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    0.1102    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -0.9878    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -2.0530   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -2.0463   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.9323   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -0.5925   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.9848   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.4886   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.9417    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -1.1939    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.5864    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.9704   -1.3234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.3702   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    0.9588   -2.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -0.1692    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -1.7406    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -0.4514    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    0.4839   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.9539   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.6528    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.1977    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.1396    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.0497    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    2.5939   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.2286   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    3.0418    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    2.7321    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.7734    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    0.9638    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -1.0038    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -2.9331   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -2.9231   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.0679   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.4610   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.8707   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.8903    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.8733    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -2.9925    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    2.4853   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.3491   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 19  4  1  0
 22  6  1  0
 16  7  1  0
 15 10  1  0
 20 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  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      -2.375   1.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.891   1.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.207   0.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.828   0.350   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.776   1.908   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.963   0.801   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.573   1.071   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.638   2.293   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.532   3.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.827   1.259   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.253   1.840   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.469   0.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.260  -0.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.834  -1.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.618  -0.267   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.000  -0.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.954  -2.009   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.453  -2.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.273  -0.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.857  -1.820   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.535  -3.203   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.993  -0.714   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.406  -0.994   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.506  -2.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    7   17   20                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20                                                            
CONECT   22   18    6   23                                                  
CONECT   23   22    3   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   58    0
END

COMPND    HMDB0248601
HETATM    1  C1  UNL     1      -4.798  -0.645   1.054  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.094  -0.080  -0.126  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.931   0.779   0.150  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.806   0.133   0.903  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.761   1.248   1.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.150   1.486  -0.239  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.181   0.920  -0.458  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.234   1.185   0.444  1.00  0.00           N  
HETATM    9  C8  UNL     1       2.339   2.238   1.410  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.205   0.168   0.198  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.576   0.110   0.420  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.343  -0.988   0.098  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.673  -2.053  -0.468  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.317  -2.046  -0.708  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.567  -0.932  -0.376  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.164  -0.592  -0.478  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.438  -0.985  -1.729  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.968  -0.489  -1.342  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.100  -0.942   0.097  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.293  -1.194   0.590  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.542  -2.586   0.555  1.00  0.00           O  
HETATM   22  N2  UNL     1      -1.009   0.970  -1.323  1.00  0.00           N  
HETATM   23  C20 UNL     1      -2.366   1.370  -1.108  1.00  0.00           C  
HETATM   24  O2  UNL     1      -3.113   0.959  -2.212  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.821  -0.169   1.123  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.005  -1.741   0.951  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.315  -0.451   2.020  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.798   0.484  -0.778  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.766  -0.954  -0.761  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.261   1.653   0.785  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.054  -0.198   1.911  1.00  0.00           H  
HETATM   32  H8  UNL     1      -1.379   2.140   1.411  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.081   1.050   1.915  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.136   2.594  -0.412  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.520   1.229  -1.485  1.00  0.00           H  
HETATM   36  H12 UNL     1       1.600   3.042   1.269  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.338   2.732   1.403  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.149   1.773   2.419  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.094   0.964   0.870  1.00  0.00           H  
HETATM   40  H16 UNL     1       6.409  -1.004   0.282  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.281  -2.933  -0.727  1.00  0.00           H  
HETATM   42  H18 UNL     1       2.829  -2.923  -1.162  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.400  -2.068  -1.801  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.791  -0.461  -2.633  1.00  0.00           H  
HETATM   45  H21 UNL     1      -1.725  -0.871  -2.013  1.00  0.00           H  
HETATM   46  H22 UNL     1      -1.672  -1.890   0.082  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.505  -0.873   1.602  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.448  -2.993   1.442  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.391   2.485  -1.121  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.736   1.349  -3.035  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   23   30
CONECT    4    5   19   31
CONECT    5    6   32   33
CONECT    6    7   22   34
CONECT    7    8   16   35
CONECT    8    9   10
CONECT    9   36   37   38
CONECT   10   11   11   15
CONECT   11   12   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   15   42
CONECT   15   16
CONECT   16   17   20
CONECT   17   18   43   44
CONECT   18   19   22   45
CONECT   19   20   46
CONECT   20   21   47
CONECT   21   48
CONECT   22   23
CONECT   23   24   49
CONECT   24   50
END

HMDB0248601
     RDKit          3D
Aritmina
 50 55  0  0  0  0  0  0  0  0999 V2000
   -4.7982   -0.6449    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -0.0796   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    0.7786    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.1329    0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.2480    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.4864   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.9200   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.1845    0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    2.2382    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.1678    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    0.1102    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3425   -0.9878    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -2.0530   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -2.0463   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666   -0.9323   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635   -0.5925   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.9848   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675   -0.4886   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.9417    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2929   -1.1939    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.5864    0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.9704   -1.3234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658    1.3702   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130    0.9588   -2.2124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208   -0.1692    1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046   -1.7406    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3151   -0.4514    2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981    0.4839   -0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.9539   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.6528    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.1977    1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    2.1396    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.0497    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    2.5939   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    1.2286   -1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    3.0418    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    2.7321    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495    1.7734    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    0.9638    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4092   -1.0038    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810   -2.9331   -0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -2.9231   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -2.0679   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.4610   -2.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -0.8707   -2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.8903    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048   -0.8733    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480   -2.9925    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    2.4853   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    1.3491   -3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23  3  1  0
 19  4  1  0
 22  6  1  0
 16  7  1  0
 15 10  1  0
 20 16  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 14 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 23 49  1  0
 24 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ajmaline	MeSH
Ajmaline hydrochloride	MeSH
Cardiorythmine	MeSH
Gilurtymal	MeSH
Rauverid	MeSH
Serenol	MeSH
Tachmalin	MeSH
Wolfina	MeSH
ASTA medica brand OF ajmaline	MeSH
Ajmaline forest brand	MeSH
Ajmaline giulini brand	MeSH
Ajmaline lacer brand	MeSH
Ajmaline protea brand	MeSH
Ajmaline servier brand	MeSH
Ajmaline solvay brand	MeSH
Forest brand OF ajmaline	MeSH
Giulini brand OF ajmaline	MeSH
Hydrochloride, ajmaline	MeSH
Lacer brand OF ajmaline	MeSH
Protea brand OF ajmaline	MeSH
Servier brand OF ajmaline	MeSH
Solvay brand OF ajmaline	MeSH

Chemical Formula

C₂₀H₂₆N₂O₂

Average Molecular Weight

326.44

Monoisotopic Molecular Weight

326.199428085

IUPAC Name

13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.0¹,⁹.0²,⁷.0¹⁰,¹⁵.0¹²,¹⁷]nonadeca-2,4,6-triene-14,18-diol

Traditional Name

siddiqui

CAS Registry Number

Not Available

SMILES

CCC1C2CC3C4N(C)C5=CC=CC=C5C44CC(C2C4O)N3C1O

InChI Identifier

InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3

InChI Key

CJDRUOGAGYHKKD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ajmaline-sarpagine alkaloids. These are organic compounds containing either of the ajmalan, sarpagan skeleton, or derivative thereof. The Sarpagine (Akuammidine) group, based on the sarpagan nucleus, arises from bond formation between C-16 and C-5 of the corynantheine precursor. Ajmaline alkaloids are based on a 17,19-secoyohimban skeleton (oxayohimban) which is invariably present as an ether.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ajmaline-sarpagine alkaloids

Sub Class

Not Available

Direct Parent

Ajmaline-sarpagine alkaloids

Alternative Parents

Substituents

Sarpagine-skeleton
Beta-carboline
Pyridoindole
Quinolizidine
Indole or derivatives
Dialkylarylamine
Quinuclidine
Tertiary aliphatic/aromatic amine
Azepane
Aralkylamine
Benzenoid
Piperidine
Cyclic alcohol
Secondary alcohol
Tertiary amine
Hemiaminal
Organoheterocyclic compound
Azacycle
Alkanolamine
Alcohol
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
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	1.72	ALOGPS
logP	1.85	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	7.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.94 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.57 m³·mol⁻¹	ChemAxon
Polarizability	36.6 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]-	212.373	30932474
DeepCCS	[M+Na]+	187.712	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	179.3	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.5	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	182.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aritmina	CCC1C2CC3C4N(C)C5=CC=CC=C5C44CC(C2C4O)N3C1O	3946.7	Standard polar	33892256
Aritmina	CCC1C2CC3C4N(C)C5=CC=CC=C5C44CC(C2C4O)N3C1O	2340.0	Standard non polar	33892256
Aritmina	CCC1C2CC3C4N(C)C5=CC=CC=C5C44CC(C2C4O)N3C1O	2783.1	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 - Aritmina GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bta-2498000000-49bdb2b520b940e4152b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aritmina GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aritmina GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aritmina GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aritmina GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aritmina GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aritmina GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aritmina GC-MS (TBDMS_2_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 - Aritmina 6V, Positive-QTOF	splash10-004i-0009000000-ad10fa28912befd59420	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aritmina 20V, Positive-QTOF	splash10-004i-0009000000-8f715b425a791795b2e6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aritmina 10V, Positive-QTOF	splash10-004i-0009000000-50425b7dcc7acc3821b8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aritmina 40V, Positive-QTOF	splash10-052f-0920000000-4d0fe0fd489b46a854c6	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 10V, Positive-QTOF	splash10-0a6r-0009000000-705bb84c9b9a9502bf61	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 20V, Positive-QTOF	splash10-0a6r-0029000000-2b43280e3b1735e3d7da	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 40V, Positive-QTOF	splash10-0a5c-0492000000-cab86088886bb34553bc	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 10V, Negative-QTOF	splash10-004i-0009000000-b3d2e8883d2a17bc9f8b	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 20V, Negative-QTOF	splash10-004i-0029000000-398317974f67db782100	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 40V, Negative-QTOF	splash10-055b-0092000000-0a9e35a02ab76412718c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 10V, Positive-QTOF	splash10-004i-0009000000-dae1999fa32e1d569c50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 20V, Positive-QTOF	splash10-004i-0009000000-26633a00421c4e37223e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 40V, Positive-QTOF	splash10-002b-0289000000-81cc4c52227dacb33909	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 10V, Negative-QTOF	splash10-004i-0009000000-dac436f1ca5194242739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 20V, Negative-QTOF	splash10-004i-0009000000-dac436f1ca5194242739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aritmina 40V, Negative-QTOF	splash10-00di-0049000000-faf20d5a5170e947fc9b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

1989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2073

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 Aritmina (HMDB0248601)

MOL for HMDB0248601 (Aritmina)

3D MOL for HMDB0248601 (Aritmina)

3D SDF for HMDB0248601 (Aritmina)

3D-SDF for HMDB0248601 (Aritmina)

PDB for HMDB0248601 (Aritmina)

3D PDB for HMDB0248601 (Aritmina)

SMILES for HMDB0248601 (Aritmina)

INCHI for HMDB0248601 (Aritmina)

Structure for HMDB0248601 (Aritmina)

3D Structure for HMDB0248601 (Aritmina)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra