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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:06:58 UTC

Update Date

2021-09-26 22:57:56 UTC

HMDB ID

HMDB0247962

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aconitinum

Description

Aconitinum belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Based on a literature review very few articles have been published on Aconitinum. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aconitinum is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aconitinum 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

  Mrv1533004161504302D          

 46 52  0  0  0  0            999 V2000
    0.8614   -3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860    0.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    0.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390    0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    1.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5363    1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    0.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.1774    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  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
  5 34  1  0  0  0  0
 15 34  1  0  0  0  0
 30 35  1  0  0  0  0
  3 35  1  0  0  0  0
 15 35  1  0  0  0  0
 25 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
M  END

HMDB0247963
     RDKit          3D
aconitine
 93 99  0  0  0  0  0  0  0  0999 V2000
   -4.3136   -1.9680   -2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.2922   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.0696   -1.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -0.4497   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9553   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    1.5990    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    2.9210    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    3.4077    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.7054   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    2.6131   -1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4042   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0018   -3.2149   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -4.0621   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -2.6381    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -3.4405   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0854   -2.6544    2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -2.6615    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.5407    2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3958    0.5986    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4765    1.4871    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3696   -0.9384   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 46 93  1  0
M  END

  Mrv1533004161504302D          

 46 52  0  0  0  0            999 V2000
    0.8614   -3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -0.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458   -1.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0046   -2.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2720   -2.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -2.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5552   -1.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8660    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309    0.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.1774    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 41 46  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247962

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3

> <INCHI_KEY>
XFSBVAOIAHNAPC-UHFFFAOYSA-N

> <FORMULA>
C34H47NO11

> <MOLECULAR_WEIGHT>
645.746

> <EXACT_MASS>
645.314911337

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.56822857960262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.5432203869999994

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.231196967031938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.534224076031425

> <JCHEM_PKA_STRONGEST_BASIC>
9.736653457313482

> <JCHEM_POLAR_SURFACE_AREA>
153.45000000000002

> <JCHEM_REFRACTIVITY>
161.80469999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247963
     RDKit          3D
aconitine
 93 99  0  0  0  0  0  0  0  0999 V2000
   -4.3136   -1.9680   -2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.2922   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.0696   -1.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -0.4497   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9553   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    1.5990    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    2.9210    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    3.4077    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.7054   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    2.6131   -1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4042   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.2568   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    1.7781   -2.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.4992   -4.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    0.5171   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    0.5493   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -0.1187   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -1.0326   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -0.9672   -1.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -2.4632   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -3.2149   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -4.0621   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -2.6381    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -3.4405   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.4634    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -1.6234    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.6544    2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -2.6615    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.5407    2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.1504    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -0.5217    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.5986    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    0.5208    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.5138    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.6061    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.4871    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    2.4760    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.6452    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    3.7831    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.7784    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.2714    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.0259    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.2223    2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.1895    3.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    1.0128    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.9384   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -1.1219   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -2.8538   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -1.8018   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -2.6606   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -3.0924   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9078   -1.0144    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    1.7704    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    1.0112    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    4.4594    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    3.4429    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    2.7789    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    1.0132   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    3.4621   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    2.8741   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    3.0683   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    0.5860   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.0157   -4.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    1.9917   -4.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    0.4387   -4.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6242   -0.6471   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.6549   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -0.7020   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.7860   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -4.6005   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -4.7574   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -3.4616   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -3.3056    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -3.9105   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5919    0.5627    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144    2.3249    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1661    4.7295    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    2.9058   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8279   -1.5858   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 53  1  0
  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 14 64  1  0
 14 65  1  0
 14 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  0
 20 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 24 76  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 31 81  1  0
 36 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.608  -6.297   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.194  -4.720   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.161   0.511   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.756   0.311   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.686   1.538   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.074   2.864   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.900   2.253   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.690   3.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.876  -0.468   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.352  -2.668   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.209  -4.013   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.368  -4.640   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.108  -4.445   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.898  -5.459   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.164  -6.976   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.451  -4.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.036  -3.533   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.637  -3.855   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.673   1.456   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.165   2.111   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.334   3.642   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.406   1.199   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.817   1.818   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.058   0.907   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.889  -0.624   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.479  -1.243   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.237  -0.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   34   35                                             
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   37                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30   36                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31    5   15                                                  
CONECT   35   30    3   15                                                  
CONECT   36   25   16   37                                                  
CONECT   37   36   18   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

COMPND    HMDB0247962
HETATM    1  C1  UNL     1      -4.934  -2.072  -0.212  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.008  -1.690   0.944  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.050  -0.753   0.463  1.00  0.00           N  
HETATM    4  C3  UNL     1      -3.595   0.508   0.122  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.555   1.543  -0.179  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.009   2.325  -1.410  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.240   2.962  -1.122  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.704   3.681  -2.192  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.570   2.622   0.918  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.224   3.867   0.395  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.665   2.331   2.055  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.430   0.883   2.281  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.489   0.147   2.722  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.334  -0.413   3.974  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.879   0.273   1.039  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.420  -0.250   1.290  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.522   0.215   2.114  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.464  -0.953   1.718  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.646  -0.913   2.385  1.00  0.00           O  
HETATM   20  C15 UNL     1       1.868  -2.297   1.671  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.005  -3.154   1.653  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.161  -3.885   2.796  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.942  -2.703   0.590  1.00  0.00           C  
HETATM   24  O6  UNL     1       1.578  -3.746  -0.139  1.00  0.00           O  
HETATM   25  C18 UNL     1       0.500  -1.729  -0.453  1.00  0.00           C  
HETATM   26  O7  UNL     1       0.911  -2.033  -1.760  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.542  -3.155  -2.434  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.007  -3.462  -3.827  1.00  0.00           C  
HETATM   29  O8  UNL     1      -0.210  -3.992  -1.919  1.00  0.00           O  
HETATM   30  C21 UNL     1       1.134  -0.445  -0.040  1.00  0.00           C  
HETATM   31  C22 UNL     1       2.618  -0.553   0.236  1.00  0.00           C  
HETATM   32  O9  UNL     1       3.295   0.664   0.149  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.453   0.747  -0.604  1.00  0.00           C  
HETATM   34  O10 UNL     1       4.849  -0.301  -1.184  1.00  0.00           O  
HETATM   35  C24 UNL     1       5.218   1.977  -0.745  1.00  0.00           C  
HETATM   36  C25 UNL     1       6.364   1.986  -1.495  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.114   3.151  -1.645  1.00  0.00           C  
HETATM   38  C27 UNL     1       6.718   4.319  -1.042  1.00  0.00           C  
HETATM   39  C28 UNL     1       5.560   4.331  -0.278  1.00  0.00           C  
HETATM   40  C29 UNL     1       4.830   3.158  -0.144  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.965  -1.437  -0.539  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.094  -0.087  -1.314  1.00  0.00           C  
HETATM   43  O11 UNL     1      -2.229  -0.296  -2.082  1.00  0.00           O  
HETATM   44  C32 UNL     1      -1.938  -0.416  -3.446  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.171   0.979  -0.272  1.00  0.00           C  
HETATM   46  C34 UNL     1      -1.717  -0.993   0.657  1.00  0.00           C  
HETATM   47  H1  UNL     1      -4.586  -1.643  -1.171  1.00  0.00           H  
HETATM   48  H2  UNL     1      -5.966  -1.693  -0.044  1.00  0.00           H  
HETATM   49  H3  UNL     1      -4.914  -3.177  -0.325  1.00  0.00           H  
HETATM   50  H4  UNL     1      -4.662  -1.230   1.739  1.00  0.00           H  
HETATM   51  H5  UNL     1      -3.544  -2.577   1.391  1.00  0.00           H  
HETATM   52  H6  UNL     1      -4.256   0.336  -0.786  1.00  0.00           H  
HETATM   53  H7  UNL     1      -4.306   0.952   0.850  1.00  0.00           H  
HETATM   54  H8  UNL     1      -3.269   1.695  -2.274  1.00  0.00           H  
HETATM   55  H9  UNL     1      -2.268   3.101  -1.599  1.00  0.00           H  
HETATM   56  H10 UNL     1      -4.850   2.967  -3.056  1.00  0.00           H  
HETATM   57  H11 UNL     1      -5.661   4.154  -1.890  1.00  0.00           H  
HETATM   58  H12 UNL     1      -3.939   4.427  -2.520  1.00  0.00           H  
HETATM   59  H13 UNL     1      -3.651   2.672   1.233  1.00  0.00           H  
HETATM   60  H14 UNL     1      -2.996   4.516   0.474  1.00  0.00           H  
HETATM   61  H15 UNL     1      -0.661   2.798   1.855  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.050   2.880   2.949  1.00  0.00           H  
HETATM   63  H17 UNL     1      -0.667   0.830   3.119  1.00  0.00           H  
HETATM   64  H18 UNL     1      -3.261  -0.980   4.206  1.00  0.00           H  
HETATM   65  H19 UNL     1      -2.308   0.436   4.703  1.00  0.00           H  
HETATM   66  H20 UNL     1      -1.492  -1.095   4.076  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.217  -1.229   1.841  1.00  0.00           H  
HETATM   68  H22 UNL     1       1.397   0.239   3.199  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.026   1.114   1.690  1.00  0.00           H  
HETATM   70  H24 UNL     1       3.564  -0.562   3.303  1.00  0.00           H  
HETATM   71  H25 UNL     1       1.436  -2.520   2.696  1.00  0.00           H  
HETATM   72  H26 UNL     1       4.046  -4.516   2.716  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.364  -3.154   3.635  1.00  0.00           H  
HETATM   74  H28 UNL     1       2.250  -4.479   3.084  1.00  0.00           H  
HETATM   75  H29 UNL     1       0.044  -3.203   1.007  1.00  0.00           H  
HETATM   76  H30 UNL     1       1.381  -4.625   0.232  1.00  0.00           H  
HETATM   77  H31 UNL     1       0.156  -3.306  -4.500  1.00  0.00           H  
HETATM   78  H32 UNL     1       1.903  -2.901  -4.102  1.00  0.00           H  
HETATM   79  H33 UNL     1       1.239  -4.563  -3.878  1.00  0.00           H  
HETATM   80  H34 UNL     1       1.021   0.422  -0.657  1.00  0.00           H  
HETATM   81  H35 UNL     1       3.073  -1.367  -0.331  1.00  0.00           H  
HETATM   82  H36 UNL     1       6.697   1.067  -1.983  1.00  0.00           H  
HETATM   83  H37 UNL     1       8.012   3.147  -2.234  1.00  0.00           H  
HETATM   84  H38 UNL     1       7.252   5.250  -1.118  1.00  0.00           H  
HETATM   85  H39 UNL     1       5.247   5.243   0.195  1.00  0.00           H  
HETATM   86  H40 UNL     1       3.921   3.133   0.446  1.00  0.00           H  
HETATM   87  H41 UNL     1      -1.543  -2.234  -1.030  1.00  0.00           H  
HETATM   88  H42 UNL     1      -0.276  -0.019  -2.050  1.00  0.00           H  
HETATM   89  H43 UNL     1      -1.259  -1.263  -3.645  1.00  0.00           H  
HETATM   90  H44 UNL     1      -2.919  -0.700  -3.925  1.00  0.00           H  
HETATM   91  H45 UNL     1      -1.593   0.548  -3.827  1.00  0.00           H  
HETATM   92  H46 UNL     1      -0.498   1.836  -0.448  1.00  0.00           H  
HETATM   93  H47 UNL     1      -1.559  -1.670   1.546  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   46
CONECT    4    5   52   53
CONECT    5    6    9   45
CONECT    6    7   54   55
CONECT    7    8
CONECT    8   56   57   58
CONECT    9   10   11   59
CONECT   10   60
CONECT   11   12   61   62
CONECT   12   13   15   63
CONECT   13   14
CONECT   14   64   65   66
CONECT   15   16   45   46
CONECT   16   17   30   67
CONECT   17   18   68   69
CONECT   18   19   20   31
CONECT   19   70
CONECT   20   21   23   71
CONECT   21   22
CONECT   22   72   73   74
CONECT   23   24   25   75
CONECT   24   76
CONECT   25   26   30   41
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   77   78   79
CONECT   30   31   80
CONECT   31   32   81
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   40
CONECT   36   37   82
CONECT   37   38   38   83
CONECT   38   39   84
CONECT   39   40   40   85
CONECT   40   86
CONECT   41   42   46   87
CONECT   42   43   45   88
CONECT   43   44
CONECT   44   89   90   91
CONECT   45   92
CONECT   46   93
END

HMDB0247963
     RDKit          3D
aconitine
 93 99  0  0  0  0  0  0  0  0999 V2000
   -4.3136   -1.9680   -2.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.2922   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580   -1.0696   -1.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -0.4497   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995    0.9553   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925    1.5990    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    2.9210    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797    3.4077    2.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4929    1.7054   -1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5136    2.6131   -1.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    2.4042   -1.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    1.2568   -2.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    1.7781   -2.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2295    1.4992   -4.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205    0.5171   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    0.5493   -0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -0.1187   -1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331   -1.0326   -1.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084   -0.9672   -1.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -2.4632   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -3.2149   -1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -4.0621   -2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -2.6381    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -3.4405   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.4634    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985   -1.6234    2.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.6544    2.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -2.6615    4.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -3.5407    2.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086   -0.1504    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -0.5217    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3958    0.5986    0.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4847    0.5208    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -0.5138    1.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    1.6061    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.4871    2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    2.4760    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.6452    1.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358    3.7831    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.7784    0.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.2714    0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.0259    1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -0.2223    2.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.1895    3.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7293    1.0128    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696   -0.9384   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -1.1219   -3.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -2.8538   -3.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2497   -1.8018   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3412   -2.6606   -2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -3.0924   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6565   -0.3513   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -1.0144    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1317    1.7704    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    1.0112    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    4.4594    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6134    3.4429    1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    2.7789    3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669    1.0132   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    3.4621   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    2.8741   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    3.0683   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    0.5860   -2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    2.0157   -4.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    1.9917   -4.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246    0.4387   -4.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392    1.6392   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.6471   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.6549   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3998   -0.7020   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -2.7860   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -4.6005   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522   -4.7574   -2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   -3.4616   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715   -3.3056    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -3.9105   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196   -2.3980    5.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.9494    4.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -3.6719    4.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689    0.4912    1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -1.3231    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    0.5627    2.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2144    2.3249    2.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0070    4.4574    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1661    4.7295    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919    2.9058   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -2.1499    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093    0.4098    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085    1.2964    3.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648    0.0067    4.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -0.2737    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4666    2.0278    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279   -1.5858   -1.5240 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
  5  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
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 17 18  1  0
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  2 50  1  0
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  4 52  1  0
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 46 93  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acetylbenzoyl aconine	HMDB
Acetylbenzoylaconine	HMDB
Acetylbenzoyl-aconine	HMDB
8-(Acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoic acid	HMDB
8-(Acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	HMDB

Chemical Formula

C₃₄H₄₇NO₁₁

Average Molecular Weight

645.746

Monoisotopic Molecular Weight

645.314911337

IUPAC Name

8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Traditional Name

8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=CC=C5)C1C4(OC(C)=O)C(O)C3OC)C(CC2O)OC

InChI Identifier

InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3

InChI Key

XFSBVAOIAHNAPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Dialkyl ether
Ether
Organopnictogen compound
Carbonyl group
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.68	ALOGPS
logP	-0.54	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.53	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.45 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.8 m³·mol⁻¹	ChemAxon
Polarizability	67.57 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	240.643	30932474
DeepCCS	[M-H]-	238.748	30932474
DeepCCS	[M-2H]-	271.989	30932474
DeepCCS	[M+Na]+	246.36	30932474
AllCCS	[M+H]+	241.5	32859911
AllCCS	[M+H-H2O]+	240.8	32859911
AllCCS	[M+NH4]+	242.2	32859911
AllCCS	[M+Na]+	242.3	32859911
AllCCS	[M-H]-	230.8	32859911
AllCCS	[M+Na-2H]-	233.7	32859911
AllCCS	[M+HCOO]-	237.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aconitinum,1TMS,isomer #1	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	3988.7	Semi standard non polar	33892256
Aconitinum,1TMS,isomer #1	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4220.7	Standard non polar	33892256
Aconitinum,1TMS,isomer #1	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5519.5	Standard polar	33892256
Aconitinum,1TMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	3975.3	Semi standard non polar	33892256
Aconitinum,1TMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4184.4	Standard non polar	33892256
Aconitinum,1TMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5462.1	Standard polar	33892256
Aconitinum,1TMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	3918.7	Semi standard non polar	33892256
Aconitinum,1TMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4164.3	Standard non polar	33892256
Aconitinum,1TMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5467.5	Standard polar	33892256
Aconitinum,2TMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	3859.3	Semi standard non polar	33892256
Aconitinum,2TMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4126.0	Standard non polar	33892256
Aconitinum,2TMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5271.0	Standard polar	33892256
Aconitinum,2TMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	3917.3	Semi standard non polar	33892256
Aconitinum,2TMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4154.8	Standard non polar	33892256
Aconitinum,2TMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5266.1	Standard polar	33892256
Aconitinum,2TMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	3840.3	Semi standard non polar	33892256
Aconitinum,2TMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4100.9	Standard non polar	33892256
Aconitinum,2TMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5221.0	Standard polar	33892256
Aconitinum,3TMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	3828.1	Semi standard non polar	33892256
Aconitinum,3TMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4035.9	Standard non polar	33892256
Aconitinum,3TMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C)C(OC)C(O[Si](C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4992.3	Standard polar	33892256
Aconitinum,1TBDMS,isomer #1	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4236.0	Semi standard non polar	33892256
Aconitinum,1TBDMS,isomer #1	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4439.3	Standard non polar	33892256
Aconitinum,1TBDMS,isomer #1	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5590.0	Standard polar	33892256
Aconitinum,1TBDMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4219.0	Semi standard non polar	33892256
Aconitinum,1TBDMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4413.2	Standard non polar	33892256
Aconitinum,1TBDMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5558.1	Standard polar	33892256
Aconitinum,1TBDMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4164.0	Semi standard non polar	33892256
Aconitinum,1TBDMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4394.5	Standard non polar	33892256
Aconitinum,1TBDMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5562.5	Standard polar	33892256
Aconitinum,2TBDMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4339.3	Semi standard non polar	33892256
Aconitinum,2TBDMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4558.8	Standard non polar	33892256
Aconitinum,2TBDMS,isomer #1	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5362.7	Standard polar	33892256
Aconitinum,2TBDMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4399.2	Semi standard non polar	33892256
Aconitinum,2TBDMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4580.1	Standard non polar	33892256
Aconitinum,2TBDMS,isomer #2	CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O[Si](C)(C)C(C)(C)C)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5357.3	Standard polar	33892256
Aconitinum,2TBDMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4319.9	Semi standard non polar	33892256
Aconitinum,2TBDMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	4538.2	Standard non polar	33892256
Aconitinum,2TBDMS,isomer #3	CCN1CC2(COC)C(O[Si](C)(C)C(C)(C)C)CC(OC)C34C5CC6(O)C(OC)C(O[Si](C)(C)C(C)(C)C)C(OC(C)=O)(C5C6OC(=O)C5=CC=CC=C5)C(C(OC)C23)C14	5331.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aconitinum 6V, Positive-QTOF	splash10-0002-0000029000-9c92836cbc415779c21d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Aconitinum 6V, Positive-QTOF	splash10-0002-0000029000-d6376bdd56db7cd1d128	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aconitinum 10V, Positive-QTOF	splash10-000i-0000092000-89c6a4a761f34349d2f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aconitinum 20V, Positive-QTOF	splash10-0aos-0000097000-964360e1134ea0ba225c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aconitinum 40V, Positive-QTOF	splash10-0fxt-0000069000-35355d7082aa364c3aeb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aconitinum 10V, Negative-QTOF	splash10-0006-2000093000-737ac63de0be8bdf980e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aconitinum 20V, Negative-QTOF	splash10-00kf-0000090000-bf44ec8bd2b98d7b3273	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aconitinum 40V, Negative-QTOF	splash10-0a4i-5000093000-63a9489023c28184377b	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	¹H NMR Spectrum (1D, 1000 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, 200 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, 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	¹³C NMR Spectrum (1D, 500 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, 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	¹³C NMR Spectrum (1D, 700 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	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	¹H NMR Spectrum (1D, 900 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

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

1935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aconitine

METLIN ID

Not Available

PubChem Compound

2012

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 Aconitinum (HMDB0247962)

MOL for HMDB0247962 (Aconitinum)

3D MOL for HMDB0247962 (Aconitinum)

3D SDF for HMDB0247962 (Aconitinum)

3D-SDF for HMDB0247962 (Aconitinum)

PDB for HMDB0247962 (Aconitinum)

3D PDB for HMDB0247962 (Aconitinum)

SMILES for HMDB0247962 (Aconitinum)

INCHI for HMDB0247962 (Aconitinum)

Structure for HMDB0247962 (Aconitinum)

3D Structure for HMDB0247962 (Aconitinum)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

NMR Spectra