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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:37:24 UTC

Update Date

2021-09-26 23:02:06 UTC

HMDB ID

HMDB0250559

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Saracodine

Description

Saracodine belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. Based on a literature review a significant number of articles have been published on Saracodine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Saracodine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Saracodine 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

  Mrv1533004171514092D          

 29 32  0  0  0  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END

HMDB0250559
     RDKit          3D
Saracodine
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.6335    1.4281   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.2974   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775    0.0581   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -0.5203   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621   -1.6389   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.2497    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -1.1980    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    0.0510    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.2799   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.8021   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -0.4889   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -0.2672   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.5135   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -1.6583   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -0.4016   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.4367    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6733    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    0.2974   -0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463   -0.9572   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.2928   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    1.9763    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    1.8572    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.8631   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.5309   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.7085    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.4235    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.6630    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -0.8221    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.3287    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    1.8016   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    2.2643   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    1.0610    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270   -2.5881   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -1.8168   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -1.4154   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    0.7199    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085   -2.1847    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.1948    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2402    1.5850   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.6142   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -1.3183   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.2896   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -2.4532   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.6337   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -2.0554    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.4675   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.4174   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.2019    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.4218    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.6190    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -1.0518    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -1.8458   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.9783   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.8276   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    2.1839   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    1.5289   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    2.5685    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    2.6215   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.8838    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    1.6544    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.7361   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.1884   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    2.0994   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    1.7179   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    0.1626    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.3500    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.4627    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9006   -2.6684    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
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 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
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  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
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 13 47  1  0
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 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

  Mrv1533004171514092D          

 29 32  0  0  0  0            999 V2000
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -5.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250559

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)N(C)C)N(C)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3

> <INCHI_KEY>
VPOYXIYUORUTSW-UHFFFAOYSA-N

> <FORMULA>
C26H46N2O

> <MOLECULAR_WEIGHT>
402.667

> <EXACT_MASS>
402.361014109

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.722732716819145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethyl}-N-methylacetamide

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
4.4238245386666675

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.200357773519848

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
121.65959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethyl}-N-methylacetamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250559
     RDKit          3D
Saracodine
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.6335    1.4281   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.2974   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775    0.0581   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -0.5203   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621   -1.6389   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.2497    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -1.1980    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    0.0510    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.2799   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.8021   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -0.4889   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -0.2672   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.5135   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -1.6583   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -0.4016   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.4367    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6733    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    0.2974   -0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463   -0.9572   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.2928   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    1.9763    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    1.8572    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.8631   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.5309   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.7085    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.4235    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.6630    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -0.8221    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.3287    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    1.8016   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    2.2643   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    1.0610    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270   -2.5881   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -1.8168   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -1.4154   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    0.7199    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085   -2.1847    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.1948    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422   -0.8259    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.4831    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    2.0935    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.7392   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.5850   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.6142   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -1.3183   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.2896   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -2.4532   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.6337   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -2.0554    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.4675   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.4174   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.2019    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.4218    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.6190    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -1.0518    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -1.8458   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.9783   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.8276   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    2.1839   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    1.5289   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    2.5685    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    2.6215   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.8838    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    1.6544    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.7361   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.1884   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    2.0994   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    1.7179   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    0.1626    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.3500    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.4627    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -1.6153    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.7084   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -2.8635    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -2.6684    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      16.362  -3.071   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.363  -7.289   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.888  -7.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.998  -9.932   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    3    6   21                                             
CONECT   21   20                                                            
CONECT   22   12   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0250559
HETATM    1  C1  UNL     1      -6.634   1.428  -0.271  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.161   0.297  -1.104  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.677   0.058  -2.239  1.00  0.00           O  
HETATM    4  N1  UNL     1      -5.091  -0.520  -0.566  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.762  -1.639  -1.452  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.432  -0.250   0.677  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.922  -1.198   1.778  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.012   0.051   0.723  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.760   1.280  -0.136  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.981   0.802  -1.339  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.327  -0.489  -0.897  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.158  -0.267  -0.960  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.968  -1.513  -1.079  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.088  -1.658  -0.099  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.900  -0.402  -0.023  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.870  -0.437   1.147  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.890   0.673   0.855  1.00  0.00           C  
HETATM   18  N2  UNL     1       5.549   0.297  -0.360  1.00  0.00           N  
HETATM   19  C16 UNL     1       6.246  -0.957  -0.117  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.383   1.293  -0.949  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.164   1.976   0.800  1.00  0.00           C  
HETATM   22  C19 UNL     1       2.673   1.857   0.916  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.113   0.863  -0.075  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.270   1.531  -1.456  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.628   0.708   0.086  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.113   0.423   1.435  1.00  0.00           C  
HETATM   27  C24 UNL     1      -0.855  -0.663   1.578  1.00  0.00           C  
HETATM   28  C25 UNL     1      -1.892  -0.822   0.457  1.00  0.00           C  
HETATM   29  C26 UNL     1      -2.142  -2.329   0.434  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.624   1.802  -0.660  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.931   2.264  -0.286  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.854   1.061   0.756  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.627  -2.588  -0.931  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.540  -1.817  -2.225  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.835  -1.415  -2.009  1.00  0.00           H  
HETATM   36  H7  UNL     1      -4.920   0.720   1.039  1.00  0.00           H  
HETATM   37  H8  UNL     1      -5.208  -2.185   1.395  1.00  0.00           H  
HETATM   38  H9  UNL     1      -4.136  -1.195   2.556  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.842  -0.826   2.281  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.856   0.483   1.796  1.00  0.00           H  
HETATM   41  H12 UNL     1      -2.235   2.093   0.406  1.00  0.00           H  
HETATM   42  H13 UNL     1      -3.680   1.739  -0.540  1.00  0.00           H  
HETATM   43  H14 UNL     1      -1.240   1.585  -1.639  1.00  0.00           H  
HETATM   44  H15 UNL     1      -2.590   0.614  -2.219  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.511  -1.318  -1.646  1.00  0.00           H  
HETATM   46  H17 UNL     1       0.306   0.290  -1.942  1.00  0.00           H  
HETATM   47  H18 UNL     1       0.346  -2.453  -0.997  1.00  0.00           H  
HETATM   48  H19 UNL     1       1.437  -1.634  -2.105  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.802  -2.055   0.890  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.769  -2.467  -0.507  1.00  0.00           H  
HETATM   51  H22 UNL     1       3.579  -0.417  -0.930  1.00  0.00           H  
HETATM   52  H23 UNL     1       3.416  -0.202   2.103  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.334  -1.422   1.178  1.00  0.00           H  
HETATM   54  H25 UNL     1       5.645   0.619   1.686  1.00  0.00           H  
HETATM   55  H26 UNL     1       6.486  -1.052   0.976  1.00  0.00           H  
HETATM   56  H27 UNL     1       5.623  -1.846  -0.361  1.00  0.00           H  
HETATM   57  H28 UNL     1       7.238  -0.978  -0.632  1.00  0.00           H  
HETATM   58  H29 UNL     1       7.398   0.828  -1.099  1.00  0.00           H  
HETATM   59  H30 UNL     1       6.548   2.184  -0.347  1.00  0.00           H  
HETATM   60  H31 UNL     1       6.046   1.529  -2.000  1.00  0.00           H  
HETATM   61  H32 UNL     1       4.499   2.569   1.704  1.00  0.00           H  
HETATM   62  H33 UNL     1       4.488   2.622  -0.063  1.00  0.00           H  
HETATM   63  H34 UNL     1       2.255   2.884   0.695  1.00  0.00           H  
HETATM   64  H35 UNL     1       2.404   1.654   1.958  1.00  0.00           H  
HETATM   65  H36 UNL     1       2.284   0.736  -2.250  1.00  0.00           H  
HETATM   66  H37 UNL     1       1.408   2.188  -1.683  1.00  0.00           H  
HETATM   67  H38 UNL     1       3.190   2.099  -1.543  1.00  0.00           H  
HETATM   68  H39 UNL     1       0.203   1.718  -0.214  1.00  0.00           H  
HETATM   69  H40 UNL     1       1.007   0.163   2.079  1.00  0.00           H  
HETATM   70  H41 UNL     1      -0.290   1.350   1.946  1.00  0.00           H  
HETATM   71  H42 UNL     1      -1.481  -0.463   2.502  1.00  0.00           H  
HETATM   72  H43 UNL     1      -0.341  -1.615   1.818  1.00  0.00           H  
HETATM   73  H44 UNL     1      -2.236  -2.708  -0.606  1.00  0.00           H  
HETATM   74  H45 UNL     1      -1.200  -2.863   0.778  1.00  0.00           H  
HETATM   75  H46 UNL     1      -2.901  -2.668   1.132  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    4
CONECT    4    5    6
CONECT    5   33   34   35
CONECT    6    7    8   36
CONECT    7   37   38   39
CONECT    8    9   28   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   28   45
CONECT   12   13   25   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   23   51
CONECT   16   17   52   53
CONECT   17   18   21   54
CONECT   18   19   20
CONECT   19   55   56   57
CONECT   20   58   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   25
CONECT   24   65   66   67
CONECT   25   26   68
CONECT   26   27   69   70
CONECT   27   28   71   72
CONECT   28   29
CONECT   29   73   74   75
END

HMDB0250559
     RDKit          3D
Saracodine
 75 78  0  0  0  0  0  0  0  0999 V2000
   -6.6335    1.4281   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607    0.2974   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6775    0.0581   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910   -0.5203   -0.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7621   -1.6389   -1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -0.2497    0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9220   -1.1980    1.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    0.0510    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.2799   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805    0.8021   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -0.4889   -0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -0.2672   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9684   -1.5135   -1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0880   -1.6583   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -0.4016   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.4367    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.6733    0.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5495    0.2974   -0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2463   -0.9572   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.2928   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    1.9763    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729    1.8572    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.8631   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.5309   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279    0.7085    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132    0.4235    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -0.6630    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8917   -0.8221    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -2.3287    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6235    1.8016   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9307    2.2643   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540    1.0610    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270   -2.5881   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5398   -1.8168   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8350   -1.4154   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196    0.7199    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2085   -2.1847    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.1948    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8422   -0.8259    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.4831    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    2.0935    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    1.7392   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402    1.5850   -1.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    0.6142   -2.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -1.3183   -1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    0.2896   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -2.4532   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368   -1.6337   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -2.0554    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -2.4675   -0.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5786   -0.4174   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -0.2019    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.4218    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    0.6190    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -1.0518    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6227   -1.8458   -0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2379   -0.9783   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.8276   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    2.1839   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    1.5289   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    2.5685    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878    2.6215   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    2.8838    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039    1.6544    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845    0.7361   -2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    2.1884   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    2.0994   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2028    1.7179   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    0.1626    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    1.3500    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.4627    2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -1.6153    1.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.7084   -0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005   -2.8635    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -2.6684    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28  8  1  0
 28 11  1  0
 25 12  1  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₆N₂O

Average Molecular Weight

402.667

Monoisotopic Molecular Weight

402.361014109

IUPAC Name

N-{1-[5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethyl}-N-methylacetamide

Traditional Name

N-{1-[5-(dimethylamino)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethyl}-N-methylacetamide

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)N(C)C)N(C)C(C)=O

InChI Identifier

InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3

InChI Key

VPOYXIYUORUTSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

Azasteroids and derivatives

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
Azasteroid
Alkaloid or derivatives
Tertiary carboxylic acid amide
Acetamide
Tertiary amine
Carboxamide group
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.06	ALOGPS
logP	4.42	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.66 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.077	30932474
DeepCCS	[M+Na]+	206.946	30932474
AllCCS	[M+H]+	206.2	32859911
AllCCS	[M+H-H2O]+	204.2	32859911
AllCCS	[M+NH4]+	208.0	32859911
AllCCS	[M+Na]+	208.5	32859911
AllCCS	[M-H]-	200.3	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	204.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Saracodine	CC(C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)N(C)C)N(C)C(C)=O	2668.6	Standard polar	33892256
Saracodine	CC(C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)N(C)C)N(C)C(C)=O	3069.2	Standard non polar	33892256
Saracodine	CC(C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)N(C)C)N(C)C(C)=O	3216.6	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 - Saracodine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-3109000000-93b1c69b618cf6b55f46	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Saracodine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Saracodine 10V, Positive-QTOF	splash10-0udi-0004900000-39988e0dcb838a66832b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracodine 20V, Positive-QTOF	splash10-0zfr-5409400000-2b0ce18b698fa7b3e266	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracodine 40V, Positive-QTOF	splash10-0ac0-9631000000-2bf5f632153f12b8eb42	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracodine 10V, Negative-QTOF	splash10-0udi-0005900000-59254ae47200da15d9a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracodine 20V, Negative-QTOF	splash10-0udi-1007900000-b6035de107525963f9f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Saracodine 40V, Negative-QTOF	splash10-0h2f-4019100000-45a92c44ef3bb38c0c7f	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

12315306

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 Saracodine (HMDB0250559)

MOL for HMDB0250559 (Saracodine)

3D MOL for HMDB0250559 (Saracodine)

3D SDF for HMDB0250559 (Saracodine)

3D-SDF for HMDB0250559 (Saracodine)

PDB for HMDB0250559 (Saracodine)

3D PDB for HMDB0250559 (Saracodine)

SMILES for HMDB0250559 (Saracodine)

INCHI for HMDB0250559 (Saracodine)

Structure for HMDB0250559 (Saracodine)

3D Structure for HMDB0250559 (Saracodine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra