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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:40:06 UTC

Update Date

2021-09-26 23:10:58 UTC

HMDB ID

HMDB0255817

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Andersoline

Description

Andersoline 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 Andersoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Andersoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Andersoline 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

  Mrv1533004261506322D          

 51 58  0  0  0  0            999 V2000
   -0.8031    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    0.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -2.3652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -2.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -2.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8016   -3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178    0.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    0.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -2.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -2.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277   -2.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776   -2.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -3.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3201   -4.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -5.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -5.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9698   -4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726   -3.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -2.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8223   -2.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -3.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -1.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9714   -1.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -0.7674    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  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  3 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 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
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 28  1  0  0  0  0
 12 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END

HMDB0255817
     RDKit          3D
Andersoline
101108  0  0  0  0  0  0  0  0999 V2000
   -0.5448    2.1612    4.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    2.5124    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.3319    1.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.6761    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -0.1404    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.4060    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -1.2977    1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -1.0140    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.8235   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -0.9337    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.1553    3.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -1.0818    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.7868    3.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.5629    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726   -0.6422    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -0.4204   -0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    0.8414   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    1.8989   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    0.7238   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283   -0.6574   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -1.2535   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   -1.3562   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -2.5799   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.6499   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    1.8922   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.7334   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    2.9815   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    3.6488   -2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.7084   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.1947   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.0764   -2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -0.4862   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.5938   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -2.1988   -1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -3.5082   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -1.2185    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879    0.0075    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    0.7603    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.8985   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    0.7321   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418    0.5919   -1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    1.4048   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4644    1.3118   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    2.3305   -2.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.0061    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.1009    2.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.0512    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -2.2864    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -3.3392    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -0.4769   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5877    1.1972    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    1.1206    4.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    2.8229    4.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6492   -0.4396   -4.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    1.0438   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4770    1.6046   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2611   -4.0169   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1757   -2.1647    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -1.1200    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1112    2.1569    0.8243 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
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 15 16  1  0
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  5 24  1  0
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 50100  1  0
 51101  1  0
M  END

  Mrv1533004261506322D          

 51 58  0  0  0  0            999 V2000
   -0.8031    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8016   -3.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 47 48  1  0  0  0  0
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 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255817

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC(C)=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3

> <INCHI_KEY>
IPWQJEONCUFCOR-UHFFFAOYSA-N

> <FORMULA>
C38H50N2O11

> <MOLECULAR_WEIGHT>
710.821

> <EXACT_MASS>
710.341460438

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.08344399858936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-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>
1.99

> <JCHEM_LOGP>
0.3161920479999994

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.99301249564201

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.218984431951103

> <JCHEM_PKA_STRONGEST_BASIC>
9.65828317653546

> <JCHEM_POLAR_SURFACE_AREA>
161.37

> <JCHEM_REFRACTIVITY>
180.0095

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-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

$$$$

HMDB0255817
     RDKit          3D
Andersoline
101108  0  0  0  0  0  0  0  0999 V2000
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   -2.2571   -0.6920   -3.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -0.6667   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -2.4208   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -4.0822   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -4.0169   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.5868   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -2.1647    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -1.1200    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.2496    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    1.9369   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    1.5721   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1073    0.7045   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173    0.9299    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9344    2.3298   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.6533    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.1572    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -3.2185    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -3.7597    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -4.1808    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -1.2656   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    2.1569    0.8243 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
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 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
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 39 40  1  0
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 37 45  1  0
 45 46  1  0
 45 47  1  0
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 45 51  1  0
 51  3  1  0
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 15 10  1  0
 22 16  1  0
 50 29  1  0
 51 29  1  0
 39 30  1  0
 40 32  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  4 57  1  0
  4 58  1  0
  6 59  1  0
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 49 99  1  0
 50100  1  0
 51101  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -1.499   3.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.960   1.568   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.853  -4.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.386  -4.977   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.896  -4.448   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.963  -6.481   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.330  -0.413   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.314   0.814   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.327   1.254   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.247   1.683   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.997   0.368   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.595   0.769   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.574  -5.445   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.367  -6.879   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.763  -4.077   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.945  -5.162   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.532  -5.206   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.558  -3.996   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.129  -6.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.331  -7.994   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.072  -9.344   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.612  -9.377   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.410  -8.060   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.669  -6.710   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -7.467  -5.393   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -9.002  -5.264   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.334  -6.113   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.354  -3.765   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.037  -2.967   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.871  -3.973   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.547  -2.826   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.908  -1.432   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   13   19                                             
CONECT   10    9    5   11                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13   14   29                                             
CONECT   13   12    9    3                                                  
CONECT   14   12   15   20   28                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   16   27                                                       
CONECT   27   26                                                            
CONECT   28   14                                                            
CONECT   29   12                                                            
CONECT   30   11   31                                                       
CONECT   31   30                                                            
CONECT   32    8   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   44   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

COMPND    HMDB0255817
HETATM    1  C1  UNL     1      -0.545   2.161   4.023  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.616   2.512   2.553  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.552   1.332   1.727  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.651   0.676   1.735  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.916  -0.140   0.482  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.608  -1.406   0.839  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.836  -1.298   1.423  1.00  0.00           O  
HETATM    8  C6  UNL     1       4.085  -1.014   0.945  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.222  -0.824  -0.280  1.00  0.00           O  
HETATM   10  C7  UNL     1       5.245  -0.934   1.848  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.090  -1.155   3.195  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.204  -1.082   4.047  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.437  -0.787   3.511  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.606  -0.563   2.165  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.473  -0.642   1.329  1.00  0.00           C  
HETATM   16  N2  UNL     1       6.583  -0.420  -0.067  1.00  0.00           N  
HETATM   17  C13 UNL     1       6.430   0.841  -0.717  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.034   1.899  -0.173  1.00  0.00           O  
HETATM   19  C14 UNL     1       6.811   0.724  -2.147  1.00  0.00           C  
HETATM   20  C15 UNL     1       7.428  -0.657  -2.283  1.00  0.00           C  
HETATM   21  C16 UNL     1       7.041  -1.253  -3.597  1.00  0.00           C  
HETATM   22  C17 UNL     1       6.867  -1.356  -1.107  1.00  0.00           C  
HETATM   23  O4  UNL     1       6.664  -2.580  -1.018  1.00  0.00           O  
HETATM   24  C18 UNL     1       1.712   0.650  -0.508  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.965   1.892  -0.883  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.436   1.733  -1.325  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.058   2.982  -1.044  1.00  0.00           O  
HETATM   28  C21 UNL     1      -1.473   3.649  -2.163  1.00  0.00           C  
HETATM   29  C22 UNL     1      -1.218   0.708  -0.597  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.418   0.195  -1.207  1.00  0.00           C  
HETATM   31  C24 UNL     1      -2.806   0.076  -2.590  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.228  -0.486  -2.331  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.325  -1.594  -1.344  1.00  0.00           C  
HETATM   34  O6  UNL     1      -5.553  -2.199  -1.663  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.328  -3.508  -2.050  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.417  -1.218   0.107  1.00  0.00           C  
HETATM   37  C29 UNL     1      -3.788   0.007   0.617  1.00  0.00           C  
HETATM   38  O7  UNL     1      -4.625   0.760   1.479  1.00  0.00           O  
HETATM   39  C30 UNL     1      -3.653   0.898  -0.619  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.777   0.732  -1.600  1.00  0.00           C  
HETATM   41  O8  UNL     1      -6.042   0.592  -1.093  1.00  0.00           O  
HETATM   42  C32 UNL     1      -7.076   1.405  -1.464  1.00  0.00           C  
HETATM   43  C33 UNL     1      -8.464   1.312  -0.960  1.00  0.00           C  
HETATM   44  O9  UNL     1      -6.860   2.331  -2.315  1.00  0.00           O  
HETATM   45  C34 UNL     1      -2.435  -0.006   1.213  1.00  0.00           C  
HETATM   46  O10 UNL     1      -2.592   0.101   2.612  1.00  0.00           O  
HETATM   47  C35 UNL     1      -1.421  -1.051   0.917  1.00  0.00           C  
HETATM   48  O11 UNL     1      -1.878  -2.286   0.632  1.00  0.00           O  
HETATM   49  C36 UNL     1      -1.619  -3.339   1.439  1.00  0.00           C  
HETATM   50  C37 UNL     1      -0.404  -0.477  -0.091  1.00  0.00           C  
HETATM   51  C38 UNL     1      -1.588   1.197   0.824  1.00  0.00           C  
HETATM   52  H1  UNL     1      -0.235   1.121   4.208  1.00  0.00           H  
HETATM   53  H2  UNL     1       0.199   2.823   4.519  1.00  0.00           H  
HETATM   54  H3  UNL     1      -1.508   2.319   4.556  1.00  0.00           H  
HETATM   55  H4  UNL     1      -1.623   2.968   2.382  1.00  0.00           H  
HETATM   56  H5  UNL     1       0.126   3.264   2.245  1.00  0.00           H  
HETATM   57  H6  UNL     1       1.532   1.367   1.840  1.00  0.00           H  
HETATM   58  H7  UNL     1       0.723  -0.027   2.590  1.00  0.00           H  
HETATM   59  H8  UNL     1       0.948  -2.074   1.468  1.00  0.00           H  
HETATM   60  H9  UNL     1       1.756  -2.063  -0.090  1.00  0.00           H  
HETATM   61  H10 UNL     1       4.143  -1.389   3.657  1.00  0.00           H  
HETATM   62  H11 UNL     1       6.087  -1.256   5.106  1.00  0.00           H  
HETATM   63  H12 UNL     1       8.324  -0.721   4.139  1.00  0.00           H  
HETATM   64  H13 UNL     1       8.566  -0.330   1.726  1.00  0.00           H  
HETATM   65  H14 UNL     1       5.982   0.896  -2.832  1.00  0.00           H  
HETATM   66  H15 UNL     1       7.636   1.445  -2.385  1.00  0.00           H  
HETATM   67  H16 UNL     1       8.538  -0.616  -2.207  1.00  0.00           H  
HETATM   68  H17 UNL     1       7.959  -1.648  -4.123  1.00  0.00           H  
HETATM   69  H18 UNL     1       6.258  -2.011  -3.549  1.00  0.00           H  
HETATM   70  H19 UNL     1       6.649  -0.440  -4.266  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.661   1.044  -0.019  1.00  0.00           H  
HETATM   72  H21 UNL     1       1.901   0.057  -1.408  1.00  0.00           H  
HETATM   73  H22 UNL     1       1.552   2.353  -1.732  1.00  0.00           H  
HETATM   74  H23 UNL     1       1.064   2.672  -0.071  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.477   1.605  -2.402  1.00  0.00           H  
HETATM   76  H25 UNL     1      -1.927   4.615  -1.793  1.00  0.00           H  
HETATM   77  H26 UNL     1      -0.648   3.918  -2.865  1.00  0.00           H  
HETATM   78  H27 UNL     1      -2.280   3.104  -2.649  1.00  0.00           H  
HETATM   79  H28 UNL     1      -2.458  -0.923  -0.975  1.00  0.00           H  
HETATM   80  H29 UNL     1      -2.957   0.945  -3.217  1.00  0.00           H  
HETATM   81  H30 UNL     1      -2.257  -0.692  -3.192  1.00  0.00           H  
HETATM   82  H31 UNL     1      -4.748  -0.667  -3.273  1.00  0.00           H  
HETATM   83  H32 UNL     1      -3.605  -2.421  -1.527  1.00  0.00           H  
HETATM   84  H33 UNL     1      -4.834  -4.082  -1.212  1.00  0.00           H  
HETATM   85  H34 UNL     1      -6.261  -4.017  -2.372  1.00  0.00           H  
HETATM   86  H35 UNL     1      -4.618  -3.587  -2.899  1.00  0.00           H  
HETATM   87  H36 UNL     1      -4.176  -2.165   0.679  1.00  0.00           H  
HETATM   88  H37 UNL     1      -5.519  -1.120   0.383  1.00  0.00           H  
HETATM   89  H38 UNL     1      -4.092   1.250   2.154  1.00  0.00           H  
HETATM   90  H39 UNL     1      -3.566   1.937  -0.461  1.00  0.00           H  
HETATM   91  H40 UNL     1      -4.754   1.572  -2.317  1.00  0.00           H  
HETATM   92  H41 UNL     1      -9.107   0.704  -1.626  1.00  0.00           H  
HETATM   93  H42 UNL     1      -8.417   0.930   0.079  1.00  0.00           H  
HETATM   94  H43 UNL     1      -8.934   2.330  -0.894  1.00  0.00           H  
HETATM   95  H44 UNL     1      -2.161  -0.653   3.042  1.00  0.00           H  
HETATM   96  H45 UNL     1      -0.813  -1.157   1.851  1.00  0.00           H  
HETATM   97  H46 UNL     1      -1.977  -3.219   2.489  1.00  0.00           H  
HETATM   98  H47 UNL     1      -0.622  -3.760   1.327  1.00  0.00           H  
HETATM   99  H48 UNL     1      -2.305  -4.181   1.061  1.00  0.00           H  
HETATM  100  H49 UNL     1      -0.324  -1.266  -0.877  1.00  0.00           H  
HETATM  101  H50 UNL     1      -2.111   2.157   0.824  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   51
CONECT    4    5   57   58
CONECT    5    6   24   50
CONECT    6    7   59   60
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   15
CONECT   11   12   61
CONECT   12   13   13   62
CONECT   13   14   63
CONECT   14   15   15   64
CONECT   15   16
CONECT   16   17   22
CONECT   17   18   18   19
CONECT   19   20   65   66
CONECT   20   21   22   67
CONECT   21   68   69   70
CONECT   22   23   23
CONECT   24   25   71   72
CONECT   25   26   73   74
CONECT   26   27   29   75
CONECT   27   28
CONECT   28   76   77   78
CONECT   29   30   50   51
CONECT   30   31   39   79
CONECT   31   32   80   81
CONECT   32   33   40   82
CONECT   33   34   36   83
CONECT   34   35
CONECT   35   84   85   86
CONECT   36   37   87   88
CONECT   37   38   39   45
CONECT   38   89
CONECT   39   40   90
CONECT   40   41   91
CONECT   41   42
CONECT   42   43   44   44
CONECT   43   92   93   94
CONECT   45   46   47   51
CONECT   46   95
CONECT   47   48   50   96
CONECT   48   49
CONECT   49   97   98   99
CONECT   50  100
CONECT   51  101
END

HMDB0255817
     RDKit          3D
Andersoline
101108  0  0  0  0  0  0  0  0999 V2000
   -0.5448    2.1612    4.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    2.5124    2.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.3319    1.7267 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.6761    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -0.1404    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080   -1.4060    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -1.2977    1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848   -1.0140    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.8235   -0.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451   -0.9337    1.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -1.1553    3.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -1.0818    4.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372   -0.7868    3.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6059   -0.5629    2.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726   -0.6422    1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -0.4204   -0.0671 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    0.8414   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    1.8989   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    0.7238   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4283   -0.6574   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0412   -1.2535   -3.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   -1.3562   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6636   -2.5799   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.6499   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9652    1.8922   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    1.7334   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    2.9815   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    3.6488   -2.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.7084   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.1947   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    0.0764   -2.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284   -0.4862   -2.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.5938   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527   -2.1988   -1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3278   -3.5082   -2.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174   -1.2185    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879    0.0075    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6255    0.7603    1.4790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.8985   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7770    0.7321   -1.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418    0.5919   -1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0761    1.4048   -1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4644    1.3118   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    2.3305   -2.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352   -0.0061    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922    0.1009    2.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8776   -2.2864    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4044   -0.4769   -0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1431   -1.3889    3.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -1.2561    5.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6607    1.0438   -0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    0.0568   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    2.3526   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    2.6721   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9571    0.9452   -3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7476   -0.6667   -3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -2.4208   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344   -4.0822   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2611   -4.0169   -2.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -3.5868   -2.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757   -2.1647    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192   -1.1200    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    1.2496    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658    1.9369   -0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7541    1.5721   -2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9344    2.3298   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1609   -0.6533    3.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.1572    1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -3.2185    2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221   -3.7597    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3046   -4.1808    1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -1.2656   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    2.1569    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀N₂O₁₁

Average Molecular Weight

710.821

Monoisotopic Molecular Weight

710.341460438

IUPAC Name

[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-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

[4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-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(C)=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14

InChI Identifier

InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3

InChI Key

IPWQJEONCUFCOR-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
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid imide, n-substituted
Piperidine
Pyrrolidone
2-pyrrolidone
Dicarboximide
Carboxylic acid imide
Cyclic alcohol
Pyrrole
Pyrrolidine
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
1,2-diol
Tertiary amine
Carboxylic acid ester
Lactam
Tertiary aliphatic amine
Dialkyl ether
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Alcohol
Organic oxygen 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	1.99	ALOGPS
logP	0.32	ChemAxon
logS	-4.1	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	2	ChemAxon
Polar Surface Area	161.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	180.01 m³·mol⁻¹	ChemAxon
Polarizability	75.08 Å³	ChemAxon
Number of Rings	8	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-2H]-	289.735	30932474
DeepCCS	[M+Na]+	264.568	30932474
AllCCS	[M+H]+	252.1	32859911
AllCCS	[M+H-H2O]+	251.8	32859911
AllCCS	[M+NH4]+	252.4	32859911
AllCCS	[M+Na]+	252.5	32859911
AllCCS	[M-H]-	228.9	32859911
AllCCS	[M+Na-2H]-	232.5	32859911
AllCCS	[M+HCOO]-	236.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Andersoline	CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC(C)=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14	5145.8	Standard polar	33892256
Andersoline	CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC(C)=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14	4353.6	Standard non polar	33892256
Andersoline	CCN1CC2(COC(=O)C3=CC=CC=C3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC(C)=O)C5C(O)(CC6OC)C(O)(C(OC)C23)C14	4878.8	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 - Andersoline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andersoline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andersoline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andersoline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Andersoline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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

2824837

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3588505

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 Andersoline (HMDB0255817)

MOL for HMDB0255817 (Andersoline)

3D MOL for HMDB0255817 (Andersoline)

3D SDF for HMDB0255817 (Andersoline)

3D-SDF for HMDB0255817 (Andersoline)

PDB for HMDB0255817 (Andersoline)

3D PDB for HMDB0255817 (Andersoline)

SMILES for HMDB0255817 (Andersoline)

INCHI for HMDB0255817 (Andersoline)

Structure for HMDB0255817 (Andersoline)

3D Structure for HMDB0255817 (Andersoline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra