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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:51:37 UTC

Update Date

2021-09-26 22:52:39 UTC

HMDB ID

HMDB0244720

Secondary Accession Numbers

None

Metabolite Identification

Common Name

16-Deacetylgeyerline

Description

16-Deacetylgeyerline 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 a small amount of articles have been published on 16-Deacetylgeyerline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 16-deacetylgeyerline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 16-Deacetylgeyerline 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


  Mrv1533004191520262D          

 48 55  0  0  0  0            999 V2000
    0.3828   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -2.4991    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
    0.0692    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    0.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.3108    0.0000 O   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
    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
    2.4589    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.9953    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
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    3.3436   -2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5622    0.8281    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
    2.4566   -2.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4908   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -2.0374    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
    1.7907   -1.5023    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
  8  9  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
 29 47  1  0  0  0  0
 42 48  1  0  0  0  0
  3 48  1  0  0  0  0
 29 48  1  0  0  0  0
M  END

HMDB0244720
     RDKit          3D
16-Deacetylgeyerline
 96103  0  0  0  0  0  0  0  0999 V2000
   -1.4962   -4.1101   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.8069   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2109    0.6384   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6492   -0.0025   -0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036    0.8992    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    0.6400    2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.1967    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    1.9087   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    3.1037   -2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406    0.7179   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4830   -1.2071    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -1.1012    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.4254    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4141   -2.9093    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.2878    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3645    2.6212    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    3.3201    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 89  1  0
 43 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
M  END


  Mrv1533004191520262D          

 48 55  0  0  0  0            999 V2000
    0.3828   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5615   -2.4991    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
    0.0692    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870    0.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4784    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7802    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    1.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7877    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -1.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.3108    0.0000 O   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
    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
    2.4589    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308    1.9953    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
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348   -1.2755    0.0000 O   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
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436   -2.3370    0.0000 O   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
    4.7150    0.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    0.8281    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
    2.4566   -2.5890    0.0000 O   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
    0.4908   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -2.0374    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
    1.7907   -1.5023    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
  8  9  2  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
  5 47  1  0  0  0  0
 29 47  1  0  0  0  0
 42 48  1  0  0  0  0
  3 48  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244720

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6O)C(O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(40)13-18(2)30(38)41)12-11-24(45-3)35-21-14-20-23(39)15-34(43,26(21)27(20)46-4)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,39,43-44H,6,11-17H2,1-5H3

> <INCHI_KEY>
NJEUIUZXNUEPGH-UHFFFAOYSA-N

> <FORMULA>
C36H48N2O10

> <MOLECULAR_WEIGHT>
668.784

> <EXACT_MASS>
668.330895754

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.14072201169088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-ethyl-6,8,9-trihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
-0.1249333623333352

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.930321315643159

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.217961781730244

> <JCHEM_PKA_STRONGEST_BASIC>
9.658282149978175

> <JCHEM_POLAR_SURFACE_AREA>
155.3

> <JCHEM_REFRACTIVITY>
170.85799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{11-ethyl-6,8,9-trihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244720
     RDKit          3D
16-Deacetylgeyerline
 96103  0  0  0  0  0  0  0  0999 V2000
   -1.4962   -4.1101   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.8069   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.6477   -1.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.4477   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.4305    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.2558    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.8213    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -0.5420    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.6384   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.6016    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -2.9279    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -3.9473    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -3.7027    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -2.3783   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013   -1.3340   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.0025   -0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036    0.8992    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    0.6400    2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.1967    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    1.9087   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    3.1037   -2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406    0.7179   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    0.4079   -2.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.2071    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -1.1012    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.4254    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -1.6272    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.9093    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.2878    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.4937    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    1.8956    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    2.6212    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    3.3201    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    4.2349    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    2.4615   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    1.0045   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    0.3745   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    0.5241    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    1.4782    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311    0.8761    2.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0967    0.8029    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.3603   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.0149   -2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    1.1036   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    0.9272   -1.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    2.1677   -2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.5007    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.9174   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -4.8754   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -4.5516   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -4.0440   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -2.8490   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -2.7541   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -2.4522   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -1.1669   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.8563   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.8942    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -3.1425    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -4.9525    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316   -4.4997    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -2.1700   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523    2.5864    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    2.9899    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    1.6508   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187    3.6922   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    3.7631   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    2.8398   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.9066    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -2.2963    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -0.1189    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -1.9018    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.4120    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -2.9434    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -3.6463    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -3.1952    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.0115    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    1.9904    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    2.4677    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    3.3333    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    4.0148   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    4.9727   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    2.8974   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091    2.7174   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    1.0173   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -0.4662    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    1.8018    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548    1.8237    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533    0.3943    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070    0.1104    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.3317   -3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    2.2006   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.6148   -2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    2.8635   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0335   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.2655    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.5218   -0.4505 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  2  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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 36 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 42 48  1  0
 48  3  1  0
 47  5  1  0
 15 10  1  0
 22 16  1  0
 47 29  1  0
 48 29  1  0
 38 30  1  0
 39 32  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  4 54  1  0
  4 55  1  0
  6 56  1  0
  6 57  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 25 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 37 84  1  0
 38 85  1  0
 39 86  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 43 90  1  0
 44 91  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 47 95  1  0
 48 96  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.715  -6.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.048  -4.665   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       0.129   0.921   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.017   2.044   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.594   1.808   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.522   0.527   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.395   3.194   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.760   4.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.657   5.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.190   5.697   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.825   4.294   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.927   3.043   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.562   1.640   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -7.070   1.329   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.518   1.989   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.241  -0.202   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.838  -0.837   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.527  -2.345   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.800   0.301   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.321  -0.580   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.590   2.301   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.471   3.725   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.332  -2.381   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.241  -4.362   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.801   1.275   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.383   1.546   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.586  -4.833   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.916  -3.480   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.753  -3.803   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
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   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   16   23                                                  
CONECT   23   22                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   47   48                                             
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   30   39                                                  
CONECT   39   38   32   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   36   43   44   48                                             
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44    5   29                                                  
CONECT   48   42    3   29                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

COMPND    HMDB0244720
HETATM    1  C1  UNL     1      -1.496  -4.110  -1.062  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.697  -2.807  -1.794  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.397  -1.648  -1.049  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.056  -1.448  -0.733  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.235  -0.430   0.323  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.586   0.256   0.105  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.522  -0.821   0.155  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.857  -0.542   0.006  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.211   0.638  -0.165  1.00  0.00           O  
HETATM   10  C7  UNL     1       4.834  -1.602   0.049  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.452  -2.928   0.226  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.362  -3.947   0.263  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.703  -3.703   0.127  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.092  -2.378  -0.050  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.201  -1.334  -0.092  1.00  0.00           C  
HETATM   16  N2  UNL     1       6.649  -0.003  -0.269  1.00  0.00           N  
HETATM   17  C13 UNL     1       7.004   0.899   0.767  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.959   0.640   2.007  1.00  0.00           O  
HETATM   19  C14 UNL     1       7.438   2.197   0.230  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.701   1.909  -1.224  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.282   3.104  -2.053  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.841   0.718  -1.476  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.361   0.408  -2.596  1.00  0.00           O  
HETATM   24  C18 UNL     1       0.483  -1.207   1.624  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.641  -1.101   2.598  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.897  -1.425   1.812  1.00  0.00           C  
HETATM   27  O5  UNL     1      -2.898  -1.627   2.760  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.414  -2.909   2.749  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.135  -0.288   0.883  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.273   0.494   1.402  1.00  0.00           C  
HETATM   31  C24 UNL     1      -3.103   1.896   1.784  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.364   2.621   1.307  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.195   3.320   0.004  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.123   4.235   0.164  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.035   2.461  -1.204  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.933   1.004  -0.975  1.00  0.00           C  
HETATM   37  O7  UNL     1      -4.851   0.374  -1.865  1.00  0.00           O  
HETATM   38  C29 UNL     1      -4.388   0.524   0.364  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.358   1.478   1.040  1.00  0.00           C  
HETATM   40  O8  UNL     1      -5.731   0.876   2.239  1.00  0.00           O  
HETATM   41  C31 UNL     1      -7.097   0.803   2.419  1.00  0.00           C  
HETATM   42  C32 UNL     1      -2.617   0.360  -1.286  1.00  0.00           C  
HETATM   43  O9  UNL     1      -2.546   0.015  -2.633  1.00  0.00           O  
HETATM   44  C33 UNL     1      -1.395   1.104  -0.828  1.00  0.00           C  
HETATM   45  O10 UNL     1      -0.458   0.927  -1.842  1.00  0.00           O  
HETATM   46  C34 UNL     1      -0.142   2.168  -2.457  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.916   0.501   0.467  1.00  0.00           C  
HETATM   48  C36 UNL     1      -2.433  -0.917  -0.490  1.00  0.00           C  
HETATM   49  H1  UNL     1      -1.009  -4.875  -1.736  1.00  0.00           H  
HETATM   50  H2  UNL     1      -2.470  -4.552  -0.772  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.847  -4.044  -0.186  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.082  -2.849  -2.719  1.00  0.00           H  
HETATM   53  H5  UNL     1      -2.756  -2.754  -2.124  1.00  0.00           H  
HETATM   54  H6  UNL     1       0.393  -2.452  -0.460  1.00  0.00           H  
HETATM   55  H7  UNL     1       0.522  -1.167  -1.640  1.00  0.00           H  
HETATM   56  H8  UNL     1       1.673   0.856  -0.778  1.00  0.00           H  
HETATM   57  H9  UNL     1       1.835   0.894   0.980  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.396  -3.142   0.336  1.00  0.00           H  
HETATM   59  H11 UNL     1       5.021  -4.953   0.402  1.00  0.00           H  
HETATM   60  H12 UNL     1       7.432  -4.500   0.153  1.00  0.00           H  
HETATM   61  H13 UNL     1       8.142  -2.170  -0.160  1.00  0.00           H  
HETATM   62  H14 UNL     1       8.352   2.586   0.730  1.00  0.00           H  
HETATM   63  H15 UNL     1       6.645   2.990   0.290  1.00  0.00           H  
HETATM   64  H16 UNL     1       8.783   1.651  -1.375  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.219   3.692  -2.236  1.00  0.00           H  
HETATM   66  H18 UNL     1       6.609   3.763  -1.468  1.00  0.00           H  
HETATM   67  H19 UNL     1       6.821   2.840  -3.012  1.00  0.00           H  
HETATM   68  H20 UNL     1       1.394  -0.907   2.148  1.00  0.00           H  
HETATM   69  H21 UNL     1       0.624  -2.296   1.395  1.00  0.00           H  
HETATM   70  H22 UNL     1      -0.765  -0.119   3.060  1.00  0.00           H  
HETATM   71  H23 UNL     1      -0.501  -1.902   3.355  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.791  -2.412   1.288  1.00  0.00           H  
HETATM   73  H25 UNL     1      -4.195  -2.943   3.539  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.639  -3.646   3.047  1.00  0.00           H  
HETATM   75  H27 UNL     1      -3.884  -3.195   1.809  1.00  0.00           H  
HETATM   76  H28 UNL     1      -3.785  -0.011   2.287  1.00  0.00           H  
HETATM   77  H29 UNL     1      -3.046   1.990   2.917  1.00  0.00           H  
HETATM   78  H30 UNL     1      -2.265   2.468   1.418  1.00  0.00           H  
HETATM   79  H31 UNL     1      -4.754   3.333   2.050  1.00  0.00           H  
HETATM   80  H32 UNL     1      -5.089   4.015  -0.072  1.00  0.00           H  
HETATM   81  H33 UNL     1      -3.212   4.973  -0.509  1.00  0.00           H  
HETATM   82  H34 UNL     1      -3.173   2.897  -1.795  1.00  0.00           H  
HETATM   83  H35 UNL     1      -4.909   2.717  -1.881  1.00  0.00           H  
HETATM   84  H36 UNL     1      -5.355   1.017  -2.386  1.00  0.00           H  
HETATM   85  H37 UNL     1      -4.908  -0.466   0.342  1.00  0.00           H  
HETATM   86  H38 UNL     1      -6.185   1.802   0.416  1.00  0.00           H  
HETATM   87  H39 UNL     1      -7.555   1.824   2.419  1.00  0.00           H  
HETATM   88  H40 UNL     1      -7.253   0.394   3.451  1.00  0.00           H  
HETATM   89  H41 UNL     1      -7.607   0.110   1.717  1.00  0.00           H  
HETATM   90  H42 UNL     1      -3.334   0.332  -3.148  1.00  0.00           H  
HETATM   91  H43 UNL     1      -1.553   2.201  -0.795  1.00  0.00           H  
HETATM   92  H44 UNL     1      -1.054   2.615  -2.893  1.00  0.00           H  
HETATM   93  H45 UNL     1       0.302   2.864  -1.692  1.00  0.00           H  
HETATM   94  H46 UNL     1       0.615   2.033  -3.238  1.00  0.00           H  
HETATM   95  H47 UNL     1      -0.631   1.265   1.216  1.00  0.00           H  
HETATM   96  H48 UNL     1      -3.357  -1.522  -0.450  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   48
CONECT    4    5   54   55
CONECT    5    6   24   47
CONECT    6    7   56   57
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   58
CONECT   12   13   13   59
CONECT   13   14   60
CONECT   14   15   15   61
CONECT   15   16
CONECT   16   17   22
CONECT   17   18   18   19
CONECT   19   20   62   63
CONECT   20   21   22   64
CONECT   21   65   66   67
CONECT   22   23   23
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   29   72
CONECT   27   28
CONECT   28   73   74   75
CONECT   29   30   47   48
CONECT   30   31   38   76
CONECT   31   32   77   78
CONECT   32   33   39   79
CONECT   33   34   35   80
CONECT   34   81
CONECT   35   36   82   83
CONECT   36   37   38   42
CONECT   37   84
CONECT   38   39   85
CONECT   39   40   86
CONECT   40   41
CONECT   41   87   88   89
CONECT   42   43   44   48
CONECT   43   90
CONECT   44   45   47   91
CONECT   45   46
CONECT   46   92   93   94
CONECT   47   95
CONECT   48   96
END

HMDB0244720
     RDKit          3D
16-Deacetylgeyerline
 96103  0  0  0  0  0  0  0  0999 V2000
   -1.4962   -4.1101   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.8069   -1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.6477   -1.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.4477   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -0.4305    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.2558    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.8213    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -0.5420    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.6384   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.6016    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515   -2.9279    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3619   -3.9473    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7031   -3.7027    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916   -2.3783   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2013   -1.3340   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.0025   -0.2694 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036    0.8992    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586    0.6400    2.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4380    2.1967    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    1.9087   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822    3.1037   -2.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406    0.7179   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609    0.4079   -2.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -1.2071    1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409   -1.1012    2.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.4254    1.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -1.6272    2.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.9093    2.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.2878    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.4937    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    1.8956    1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645    2.6212    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945    3.3201    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    4.2349    0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    2.4615   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9331    1.0045   -0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    0.3745   -1.8647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    0.5241    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3580    1.4782    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311    0.8761    2.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0967    0.8029    2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.3603   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.0149   -2.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948    1.1036   -0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578    0.9272   -1.8422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1416    2.1677   -2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.5007    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.9174   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -4.8754   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705   -4.5516   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466   -4.0440   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821   -2.8490   -2.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556   -2.7541   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -2.4522   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -1.1669   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6730    0.8563   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353    0.8942    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -3.1425    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -4.9525    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316   -4.4997    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -2.1700   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3523    2.5864    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6452    2.9899    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    1.6508   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187    3.6922   -2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6091    3.7631   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    2.8398   -3.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.9066    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -2.2963    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -0.1189    3.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -1.9018    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -2.4120    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -2.9434    3.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -3.6463    3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -3.1952    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.0115    2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    1.9904    2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2653    2.4677    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7539    3.3333    2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0890    4.0148   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116    4.9727   -0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727    2.8974   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091    2.7174   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    1.0173   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -0.4662    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1846    1.8018    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5548    1.8237    2.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2533    0.3943    3.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070    0.1104    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.3317   -3.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    2.2006   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.6148   -2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3021    2.8635   -1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    2.0335   -3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    1.2655    1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3571   -1.5218   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
{11-ethyl-6,8,9-trihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	HMDB
{11-ethyl-6,8,9-trihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoic acid	HMDB

Chemical Formula

C₃₆H₄₈N₂O₁₀

Average Molecular Weight

668.784

Monoisotopic Molecular Weight

668.330895754

IUPAC Name

{11-ethyl-6,8,9-trihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

Traditional Name

{11-ethyl-6,8,9-trihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl}methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6O)C(O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(40)13-18(2)30(38)41)12-11-24(45-3)35-21-14-20-23(39)15-34(43,26(21)27(20)46-4)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,39,43-44H,6,11-17H2,1-5H3

InChI Key

NJEUIUZXNUEPGH-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
Acylaminobenzoic acid or derivatives
1-phenylpyrrolidine
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Piperidine
Pyrrolidone
2-pyrrolidone
Benzenoid
Carboxylic acid imide
Cyclic alcohol
Dicarboximide
Tertiary alcohol
Pyrrole
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
1,2-aminoalcohol
Lactam
Amino acid or derivatives
Secondary alcohol
Azacycle
Monocarboxylic acid or derivatives
Ether
Polyol
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen 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	1.45	ALOGPS
logP	-0.12	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	170.86 m³·mol⁻¹	ChemAxon
Polarizability	71.14 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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-2H]-	281.595	30932474
DeepCCS	[M+Na]+	256.509	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.8315 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.83 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2576.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	165.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	187.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	89.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	345.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	455.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	514.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	833.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	364.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1311.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	345.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	286.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	123.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16-Deacetylgeyerline	CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6O)C(O)(C(OC)C23)C14	4790.5	Standard polar	33892256
16-Deacetylgeyerline	CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6O)C(O)(C(OC)C23)C14	4275.8	Standard non polar	33892256
16-Deacetylgeyerline	CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)C5C(O)(CC6O)C(O)(C(OC)C23)C14	4902.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Deacetylgeyerline GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Deacetylgeyerline 10V, Positive-QTOF	splash10-014i-0120009000-d9d79c3a337abff157b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Deacetylgeyerline 20V, Positive-QTOF	splash10-014i-0000029000-23f7d577f93e2da98872	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Deacetylgeyerline 40V, Positive-QTOF	splash10-0k9i-2530922000-800cde1f58eb150b2638	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Deacetylgeyerline 10V, Negative-QTOF	splash10-014i-0000009000-06f1c82e915118815a4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Deacetylgeyerline 20V, Negative-QTOF	splash10-014i-0100129000-103242e7541dc727afbc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Deacetylgeyerline 40V, Negative-QTOF	splash10-00di-4830039000-48252e65e177b37577d6	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73800233

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 16-Deacetylgeyerline (HMDB0244720)

MOL for HMDB0244720 (16-Deacetylgeyerline)

3D MOL for HMDB0244720 (16-Deacetylgeyerline)

3D SDF for HMDB0244720 (16-Deacetylgeyerline)

3D-SDF for HMDB0244720 (16-Deacetylgeyerline)

PDB for HMDB0244720 (16-Deacetylgeyerline)

3D PDB for HMDB0244720 (16-Deacetylgeyerline)

SMILES for HMDB0244720 (16-Deacetylgeyerline)

INCHI for HMDB0244720 (16-Deacetylgeyerline)

Structure for HMDB0244720 (16-Deacetylgeyerline)

3D Structure for HMDB0244720 (16-Deacetylgeyerline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra