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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:08:41 UTC

Update Date

2021-09-26 22:59:08 UTC

HMDB ID

HMDB0248700

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Atiprimod

Description

Atiprimod, also known as SK and F 106615 or azaspirane, belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Based on a literature review a significant number of articles have been published on Atiprimod. This compound has been identified in human blood as reported by (PMID: 31557052 ). Atiprimod is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atiprimod 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

HMDB0248700
     RDKit          3D
Atiprimod
 68 69  0  0  0  0  0  0  0  0999 V2000
   -6.6334   -1.3192    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -1.2414    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.1716    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.0226   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.2291   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    1.4350   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    1.6768   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.1871   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.9912    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.0245   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.8187   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.8774   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    0.4710   -0.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.7508   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.0166    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.4079    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    0.0749    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    0.4479    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913    1.9418    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.3096    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -1.8249   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    0.4643    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    1.0816   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.1809    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2932   -2.1785    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -0.4284    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5253   -1.5160   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786   -1.0720    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -2.2639    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7854    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.3618    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -0.7122   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.2953   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    2.3836   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695    1.4707   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    1.7466    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    2.6801   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.8929   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -1.1345   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -2.1630   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.9729    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -0.7266    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.8344   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.2411   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0988   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.5710   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.6441   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.8476    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.4649    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.0447    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    0.0284    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.5351    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.0584    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419    0.0421    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    2.1859    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    2.4292   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992    2.3807    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -1.9197    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.4718   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -1.2308   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -2.8472   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -1.9871   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    1.4736    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.2431    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.0015   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    2.0348   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    1.1224    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.1263   -0.0271 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
  4  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
 17 20  1  0
 20 21  1  0
 13 22  1  0
 10 23  1  0
 23 24  1  0
 24  4  1  0
 22 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
M  END


  Mrv1652306131721582D          

 24 25  0  0  0  0            999 V2000
   -2.2715    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    3.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049    4.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    4.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    3.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    3.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    2.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771    1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    1.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    4.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    4.2585    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
  4  9  1  0  0  0  0
  7 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
  7 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
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248700

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3

> <INCHI_KEY>
SERHTTSLBVGRBY-UHFFFAOYSA-N

> <FORMULA>
C22H44N2

> <MOLECULAR_WEIGHT>
336.608

> <EXACT_MASS>
336.350449425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
44.457238586665454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{8,8-dipropyl-2-azaspiro[4.5]decan-2-yl}propyl)diethylamine

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
5.366481747999998

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.202416214362195

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
108.20899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atiprimod

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248700
     RDKit          3D
Atiprimod
 68 69  0  0  0  0  0  0  0  0999 V2000
   -6.6334   -1.3192    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -1.2414    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.1716    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.0226   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.2291   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    1.4350   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    1.6768   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.1871   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.9912    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.0245   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.8187   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.8774   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    0.4710   -0.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.7508   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.0166    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.4079    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    0.0749    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    0.4479    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913    1.9418    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.3096    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -1.8249   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    0.4643    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    1.0816   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.1809    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2932   -2.1785    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -0.4284    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5253   -1.5160   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786   -1.0720    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -2.2639    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7854    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.3618    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -0.7122   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.2953   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    2.3836   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695    1.4707   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    1.7466    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    2.6801   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.8929   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -1.1345   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -2.1630   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.9729    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -0.7266    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.8344   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.2411   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0988   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.5710   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.6441   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.8476    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.4649    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.0447    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    0.0284    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.5351    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.0584    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419    0.0421    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    2.1859    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    2.4292   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992    2.3807    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -1.9197    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.4718   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -1.2308   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -2.8472   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -1.9871   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    1.4736    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.2431    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.0015   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    2.0348   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    1.1224    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.1263   -0.0271 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
  4  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
 17 20  1  0
 20 21  1  0
 13 22  1  0
 10 23  1  0
 23 24  1  0
 24  4  1  0
 22 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0      -4.240   4.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.348   5.816   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.975   7.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.495   7.734   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.249   8.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.842   8.013   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.681   6.482   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.927   5.576   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.334   6.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.652   7.252   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.797   6.221   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.171   4.814   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.361   4.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.481   3.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.251   2.147   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.791   2.147   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.561   0.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.101   0.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.561   3.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.101   3.481   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.170   9.118   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.706   9.226   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.567   7.949   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   22                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10   13                                             
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20                                                            
CONECT   22    4   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0248700
HETATM    1  C1  UNL     1      -6.633  -1.319   0.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.402  -1.241   1.400  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.426  -0.172   1.164  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.716  -0.023  -0.104  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.356   0.229  -1.389  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.145   1.435  -1.669  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.386   1.677  -0.895  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.722  -1.187  -0.320  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.483  -0.991   0.519  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.611  -0.025  -0.249  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.003  -0.819  -1.410  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.483  -0.877  -1.012  1.00  0.00           C  
HETATM   13  N1  UNL     1       1.615   0.471  -0.477  1.00  0.00           N  
HETATM   14  C13 UNL     1       2.938   0.751  -0.019  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.387   0.017   1.192  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.817   0.408   1.502  1.00  0.00           C  
HETATM   17  N2  UNL     1       5.719   0.075   0.416  1.00  0.00           N  
HETATM   18  C16 UNL     1       7.032   0.448   0.817  1.00  0.00           C  
HETATM   19  C17 UNL     1       7.191   1.942   0.904  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.558  -1.310   0.099  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.410  -1.825  -1.016  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.587   0.464   0.526  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.519   1.082  -0.720  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.745   1.181   0.118  1.00  0.00           C  
HETATM   25  H1  UNL     1      -7.293  -2.179   0.946  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.270  -0.428   0.835  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.525  -1.516  -0.484  1.00  0.00           H  
HETATM   28  H4  UNL     1      -5.779  -1.072   2.469  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.915  -2.264   1.516  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.847   0.785   1.556  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.601  -0.362   1.961  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.851  -0.712  -1.831  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.472   0.295  -2.148  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.526   2.384  -1.614  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.469   1.471  -2.769  1.00  0.00           H  
HETATM   36  H12 UNL     1      -6.332   1.747   0.176  1.00  0.00           H  
HETATM   37  H13 UNL     1      -6.785   2.680  -1.237  1.00  0.00           H  
HETATM   38  H14 UNL     1      -7.173   0.893  -1.145  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.421  -1.135  -1.384  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.209  -2.163  -0.163  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.923  -1.973   0.542  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.664  -0.727   1.555  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.398  -1.834  -1.473  1.00  0.00           H  
HETATM   44  H20 UNL     1      -0.129  -0.241  -2.345  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.136  -1.099  -1.852  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.538  -1.571  -0.162  1.00  0.00           H  
HETATM   47  H23 UNL     1       3.643   0.644  -0.840  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.935   1.848   0.270  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.798   0.465   2.054  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.173  -1.045   1.240  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.154   0.028   2.471  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.791   1.535   1.543  1.00  0.00           H  
HETATM   53  H29 UNL     1       7.273   0.058   1.851  1.00  0.00           H  
HETATM   54  H30 UNL     1       7.842   0.042   0.185  1.00  0.00           H  
HETATM   55  H31 UNL     1       8.260   2.186   1.116  1.00  0.00           H  
HETATM   56  H32 UNL     1       6.886   2.429  -0.070  1.00  0.00           H  
HETATM   57  H33 UNL     1       6.599   2.381   1.702  1.00  0.00           H  
HETATM   58  H34 UNL     1       5.678  -1.920   1.038  1.00  0.00           H  
HETATM   59  H35 UNL     1       4.506  -1.472  -0.203  1.00  0.00           H  
HETATM   60  H36 UNL     1       7.268  -1.231  -1.295  1.00  0.00           H  
HETATM   61  H37 UNL     1       6.770  -2.847  -0.716  1.00  0.00           H  
HETATM   62  H38 UNL     1       5.818  -1.987  -1.961  1.00  0.00           H  
HETATM   63  H39 UNL     1       0.375   1.474   0.946  1.00  0.00           H  
HETATM   64  H40 UNL     1       0.853  -0.243   1.341  1.00  0.00           H  
HETATM   65  H41 UNL     1      -1.646   1.001  -1.793  1.00  0.00           H  
HETATM   66  H42 UNL     1      -0.951   2.035  -0.552  1.00  0.00           H  
HETATM   67  H43 UNL     1      -2.423   1.122   1.178  1.00  0.00           H  
HETATM   68  H44 UNL     1      -3.282   2.126  -0.027  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5    8   24
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7   36   37   38
CONECT    8    9   39   40
CONECT    9   10   41   42
CONECT   10   11   22   23
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   22
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   20
CONECT   18   19   53   54
CONECT   19   55   56   57
CONECT   20   21   58   59
CONECT   21   60   61   62
CONECT   22   63   64
CONECT   23   24   65   66
CONECT   24   67   68
END

HMDB0248700
     RDKit          3D
Atiprimod
 68 69  0  0  0  0  0  0  0  0999 V2000
   -6.6334   -1.3192    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -1.2414    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -0.1716    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.0226   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.2291   -1.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    1.4350   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3864    1.6768   -0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.1871   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.9912    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -0.0245   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034   -0.8187   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -0.8774   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    0.4710   -0.4766 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385    0.7508   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.0166    1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    0.4079    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194    0.0749    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0316    0.4479    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913    1.9418    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5577   -1.3096    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100   -1.8249   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5871    0.4643    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186    1.0816   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.1809    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2932   -2.1785    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2704   -0.4284    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5253   -1.5160   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786   -1.0720    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -2.2639    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8468    0.7854    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.3618    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513   -0.7122   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.2953   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    2.3836   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695    1.4707   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3323    1.7466    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7854    2.6801   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    0.8929   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -1.1345   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2095   -2.1630   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -1.9729    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -0.7266    1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -1.8344   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.2411   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357   -1.0988   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -1.5710   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.6441   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353    1.8476    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.4649    2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729   -1.0447    1.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536    0.0284    2.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.5351    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.0584    1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8419    0.0421    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600    2.1859    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8861    2.4292   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992    2.3807    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -1.9197    1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058   -1.4718   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685   -1.2308   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -2.8472   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178   -1.9871   -1.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    1.4736    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531   -0.2431    1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456    1.0015   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513    2.0348   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229    1.1224    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2820    2.1263   -0.0271 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
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 24 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Diethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamine dihydrochloride	MeSH
SK And F 106615	MeSH
SK And F 106615, dihydrochloride	MeSH
SK And F-106615	MeSH
Antiprimod	MeSH
Azaspirane	MeSH

Chemical Formula

C₂₂H₄₄N₂

Average Molecular Weight

336.608

Monoisotopic Molecular Weight

336.350449425

IUPAC Name

(3-{8,8-dipropyl-2-azaspiro[4.5]decan-2-yl}propyl)diethylamine

Traditional Name

atiprimod

CAS Registry Number

Not Available

SMILES

CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1

InChI Identifier

InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3

InChI Key

SERHTTSLBVGRBY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.19	ALOGPS
logP	5.37	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	108.21 m³·mol⁻¹	ChemAxon
Polarizability	44.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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+H]+	189.236	30932474
DeepCCS	[M-H]-	186.878	30932474
DeepCCS	[M-2H]-	219.765	30932474
DeepCCS	[M+Na]+	195.329	30932474
AllCCS	[M+H]+	189.4	32859911
AllCCS	[M+H-H2O]+	187.0	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	185.4	32859911
AllCCS	[M+Na-2H]-	186.9	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Atiprimod	CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1	2361.7	Standard polar	33892256
Atiprimod	CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1	2292.6	Standard non polar	33892256
Atiprimod	CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1	2276.8	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 - Atiprimod GC-MS (Non-derivatized) - 70eV, Positive	splash10-0553-8984000000-0831f4f49a60294a89a1	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atiprimod 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 - Atiprimod 10V, Positive-QTOF	splash10-000i-0129000000-1cd228ae8f17c5e81cb7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 20V, Positive-QTOF	splash10-01p9-5796000000-901fff53bf2ddad6f86e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 40V, Positive-QTOF	splash10-03kc-6930000000-c004b6aae59d581d6660	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 10V, Negative-QTOF	splash10-000i-0009000000-8bbbfc13bade746e21df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 20V, Negative-QTOF	splash10-000i-1319000000-5d39b90b088015a3957a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 40V, Negative-QTOF	splash10-00di-9321000000-3db8482a875e90ce3dec	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 10V, Positive-QTOF	splash10-000j-0079000000-d3ca2aeb19055be9be81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 20V, Positive-QTOF	splash10-0006-2194000000-a17ae4c1f18334e21a2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 40V, Positive-QTOF	splash10-0076-8941000000-6d0bb5437549caeebe86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 10V, Negative-QTOF	splash10-000i-0009000000-3aa55ba078a47a1873f1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 20V, Negative-QTOF	splash10-000i-0009000000-98bfe3b7dcfaf6e1743f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atiprimod 40V, Negative-QTOF	splash10-0563-0059000000-6e320d177f216fdc8315	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

114962

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Atiprimod

METLIN ID

Not Available

PubChem Compound

129869

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 Atiprimod (HMDB0248700)

MOL for HMDB0248700 (Atiprimod)

3D MOL for HMDB0248700 (Atiprimod)

3D SDF for HMDB0248700 (Atiprimod)

3D-SDF for HMDB0248700 (Atiprimod)

PDB for HMDB0248700 (Atiprimod)

3D PDB for HMDB0248700 (Atiprimod)

SMILES for HMDB0248700 (Atiprimod)

INCHI for HMDB0248700 (Atiprimod)

Structure for HMDB0248700 (Atiprimod)

3D Structure for HMDB0248700 (Atiprimod)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra