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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:59:18 UTC

Update Date

2021-09-26 23:15:20 UTC

HMDB ID

HMDB0258432

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Spiroxamine

Description

Spiroxamine, also known as KWG4168 or impulse, belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review a significant number of articles have been published on Spiroxamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Spiroxamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Spiroxamine 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

HMDB0258432
     RDKit          3D
Spiroxamine
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.2022    0.4697   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.9221   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -1.0663   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.2636    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.5742    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.3394    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.2643   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.9986    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.0816    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.2703    1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    0.8990   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    1.9189    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    1.6350   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    0.2382   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -0.2335   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    0.6224   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.2035    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -1.6514   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -0.7668   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.2179   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    1.4496   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.0852   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248    0.4038   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    0.9201   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.6187   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -1.2409    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.9109   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -2.1763   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.0288    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -1.6694    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    0.4443    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -1.2916    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    0.0639    3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.9938   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.5510   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    1.8903    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.3816    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.9927    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    2.8683   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084    2.1905    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    2.2737   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.0188    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.1152   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939    0.2594   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605    1.6996   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.4785   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    0.7972    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165   -0.7361    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.8068    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.9302   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -1.8340   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -2.2910   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.7340   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.8248    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    0.1344   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -1.0480   -0.9065 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
  4  7  1  0
  7  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
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 11 21  1  0
 21  8  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
M  END

  Mrv1652307282022262D          

 21 22  0  0  0  0            999 V2000
   -0.6865   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4735   -2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668   -2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393   -1.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3476   -2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -1.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258432

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

> <INCHI_KEY>
PUYXTUJWRLOUCW-UHFFFAOYSA-N

> <FORMULA>
C18H35NO2

> <MOLECULAR_WEIGHT>
297.476

> <EXACT_MASS>
297.266779369

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
37.33100582326233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.381538427666666

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.341719283753418

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
88.3808

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prosper

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0258432
     RDKit          3D
Spiroxamine
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.2022    0.4697   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.9221   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -1.0663   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.2636    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.5742    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.3394    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.2643   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.9986    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.0816    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.2703    1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    0.8990   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    1.9189    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    1.6350   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    0.2382   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -0.2335   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    0.6224   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.2035    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -1.6514   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -0.7668   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.2179   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    1.4496   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.0852   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248    0.4038   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    0.9201   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.6187   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -1.2409    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.9109   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -2.1763   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.0288    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -1.6694    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    0.4443    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -1.2916    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    0.0639    3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.9938   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.5510   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    1.8903    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.3816    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.9927    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    2.8683   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084    2.1905    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    2.2737   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.0188    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.1152   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939    0.2594   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605    1.6996   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.4785   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    0.7972    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165   -0.7361    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.8068    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.9302   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -1.8340   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -2.2910   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.7340   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.8248    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    0.1344   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -1.0480   -0.9065 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
  4  7  1  0
  7  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
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 11 21  1  0
 21  8  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      -1.281  -4.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.053  -1.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.951  -3.905   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.258  -5.276   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.580  -2.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.720  -2.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.261  -2.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.982  -4.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.729  -2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.451  -4.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.548  -2.248   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.887  -3.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.419  -3.744   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.824  -3.261   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.720  -3.780   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       7.054  -1.928   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.794  -4.406   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   17                                                            
CONECT    6    1   12                                                       
CONECT    7    2   19                                                       
CONECT    8   10   15                                                       
CONECT    9   11   15                                                       
CONECT   10    8   18                                                       
CONECT   11    9   18                                                       
CONECT   12    6   19                                                       
CONECT   13   16   19                                                       
CONECT   14   16   20                                                       
CONECT   15    8    9   17                                                  
CONECT   16   13   14   21                                                  
CONECT   17    3    4    5   15                                             
CONECT   18   10   11   20   21                                             
CONECT   19    7   12   13                                                  
CONECT   20   14   18                                                       
CONECT   21   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0258432
HETATM    1  C1  UNL     1       6.202   0.470  -1.126  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.761  -0.922  -0.733  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.280  -1.066  -0.666  1.00  0.00           C  
HETATM    4  N1  UNL     1       3.570  -0.264   0.259  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.718  -0.574   1.590  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.083  -0.339   2.200  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.422   0.264  -0.291  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.422   0.999   0.547  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.694   0.082   1.482  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.645   0.270   1.207  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.770   0.899  -0.019  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.865   1.919   0.080  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.146   1.635  -0.579  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.468   0.238  -0.910  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.839  -0.233  -0.446  1.00  0.00           C  
HETATM   16  C14 UNL     1      -5.876   0.622  -1.101  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.953  -0.203   1.059  1.00  0.00           C  
HETATM   18  C16 UNL     1      -5.003  -1.651  -0.902  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.449  -0.767  -0.452  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.119  -0.218  -1.001  1.00  0.00           C  
HETATM   21  O2  UNL     1       0.429   1.450  -0.337  1.00  0.00           O  
HETATM   22  H1  UNL     1       5.372   1.085  -1.501  1.00  0.00           H  
HETATM   23  H2  UNL     1       6.925   0.404  -1.993  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.788   0.920  -0.309  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.117  -1.619  -1.559  1.00  0.00           H  
HETATM   26  H5  UNL     1       6.323  -1.241   0.145  1.00  0.00           H  
HETATM   27  H6  UNL     1       3.880  -0.911  -1.728  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.068  -2.176  -0.526  1.00  0.00           H  
HETATM   29  H8  UNL     1       3.019   0.029   2.265  1.00  0.00           H  
HETATM   30  H9  UNL     1       3.488  -1.669   1.752  1.00  0.00           H  
HETATM   31  H10 UNL     1       5.672   0.444   1.707  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.644  -1.292   2.395  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.922   0.064   3.249  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.676   0.994  -1.136  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.871  -0.551  -0.833  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.842   1.890   1.045  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.792   0.382   2.571  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.934  -0.993   1.321  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.446   2.868  -0.376  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.008   2.190   1.146  1.00  0.00           H  
HETATM   41  H20 UNL     1      -3.285   2.274  -1.506  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.980   2.019   0.091  1.00  0.00           H  
HETATM   43  H22 UNL     1      -3.518   0.115  -2.035  1.00  0.00           H  
HETATM   44  H23 UNL     1      -5.994   0.259  -2.158  1.00  0.00           H  
HETATM   45  H24 UNL     1      -5.660   1.700  -1.077  1.00  0.00           H  
HETATM   46  H25 UNL     1      -6.884   0.478  -0.646  1.00  0.00           H  
HETATM   47  H26 UNL     1      -5.070   0.797   1.471  1.00  0.00           H  
HETATM   48  H27 UNL     1      -5.917  -0.736   1.300  1.00  0.00           H  
HETATM   49  H28 UNL     1      -4.160  -0.807   1.504  1.00  0.00           H  
HETATM   50  H29 UNL     1      -6.076  -1.930  -0.767  1.00  0.00           H  
HETATM   51  H30 UNL     1      -4.650  -1.834  -1.928  1.00  0.00           H  
HETATM   52  H31 UNL     1      -4.453  -2.291  -0.157  1.00  0.00           H  
HETATM   53  H32 UNL     1      -2.636  -1.734  -0.916  1.00  0.00           H  
HETATM   54  H33 UNL     1      -2.314  -0.825   0.640  1.00  0.00           H  
HETATM   55  H34 UNL     1      -1.303   0.134  -2.012  1.00  0.00           H  
HETATM   56  H35 UNL     1      -0.426  -1.048  -0.907  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5    7
CONECT    5    6   29   30
CONECT    6   31   32   33
CONECT    7    8   34   35
CONECT    8    9   21   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   20   21
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   19   43
CONECT   15   16   17   18
CONECT   16   44   45   46
CONECT   17   47   48   49
CONECT   18   50   51   52
CONECT   19   20   53   54
CONECT   20   55   56
END

HMDB0258432
     RDKit          3D
Spiroxamine
 56 57  0  0  0  0  0  0  0  0999 V2000
    6.2022    0.4697   -1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -0.9221   -0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -1.0663   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696   -0.2636    0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.5742    1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832   -0.3394    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.2643   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    0.9986    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    0.0816    1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.2703    1.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    0.8990   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654    1.9189    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463    1.6350   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684    0.2382   -0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8387   -0.2335   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764    0.6224   -1.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -0.2035    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -1.6514   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4485   -0.7668   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192   -0.2179   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    1.4496   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.0852   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248    0.4038   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7885    0.9201   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -1.6187   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -1.2409    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.9109   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675   -2.1763   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0187    0.0288    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -1.6694    1.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6717    0.4443    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -1.2916    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    0.0639    3.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    0.9938   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.5510   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    1.8903    1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7915    0.3816    2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.9927    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    2.8683   -0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084    2.1905    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850    2.2737   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9798    2.0188    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.1152   -2.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9939    0.2594   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6605    1.6996   -1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8845    0.4785   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    0.7972    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9165   -0.7361    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599   -0.8068    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.9302   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -1.8340   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -2.2910   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -1.7340   -0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -0.8248    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    0.1344   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4264   -1.0480   -0.9065 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
  4  7  1  0
  7  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
 15 17  1  0
 15 18  1  0
 14 19  1  0
 19 20  1  0
 11 21  1  0
 21  8  1  0
 20 11  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(8-Tert-butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine	ChEBI
8-(1,1-Dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine	ChEBI
Impulse	ChEBI
KWG4168	ChEBI
Prosper	ChEBI
8-Tert-butyl-1,4-dioxaspiro(4.5)decan-2-ylmethyl(ethyl)(propyl)amine	MeSH

Chemical Formula

C₁₈H₃₅NO₂

Average Molecular Weight

297.476

Monoisotopic Molecular Weight

297.266779369

IUPAC Name

({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine

Traditional Name

prosper

CAS Registry Number

Not Available

SMILES

CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

InChI Identifier

InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3

InChI Key

PUYXTUJWRLOUCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Meta-dioxolane
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:9242 )
dioxolane (CHEBI:9242 )
spiroketal (CHEBI:9242 )
Pesticides (C11124 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0258432)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0258432)
Spiroketalamine fungicide (HMDB: HMDB0258432)

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	4.34	ALOGPS
logP	4.38	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.38 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	178.649	30932474
DeepCCS	[M-H]-	176.292	30932474
DeepCCS	[M-2H]-	209.177	30932474
DeepCCS	[M+Na]+	184.743	30932474
AllCCS	[M+H]+	177.9	32859911
AllCCS	[M+H-H2O]+	175.0	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.3	32859911
AllCCS	[M-H]-	177.4	32859911
AllCCS	[M+Na-2H]-	178.4	32859911
AllCCS	[M+HCOO]-	179.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spiroxamine	CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1	2482.1	Standard polar	33892256
Spiroxamine	CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1	1930.5	Standard non polar	33892256
Spiroxamine	CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1	1974.3	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 - Spiroxamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spiroxamine 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 20V, positive-QTOF	splash10-0006-0900000000-c8b2f6fac8e54de5cf10	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 8V, positive-QTOF	splash10-0002-0090000000-d061e6c89e046ac9d4b6	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 17V, positive-QTOF	splash10-0005-0790000000-741d49666a400ebe7382	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 26V, positive-QTOF	splash10-0006-0900000000-42925e42443dc51a007d	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 35V, positive-QTOF	splash10-0f6x-0900000000-955d4948207578d370ef	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 44V, positive-QTOF	splash10-0udl-1900000000-d8a9e7b65e9fa70e90e6	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 53V, positive-QTOF	splash10-0udi-3900000000-a16014e35f74ca2446fb	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 32V, positive-QTOF	splash10-0006-0900000000-9296c492e8a6fcfaf40e	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 47V, positive-QTOF	splash10-0udi-1900000000-0a044dfb9d003331d3ba	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-ITFT 20V, positive-QTOF	splash10-0006-0900000000-245285390e23444ee110	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-QFT 20V, positive-QTOF	splash10-0007-0940000000-b0db159f2b6c75dcdc95	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-QFT 8V, positive-QTOF	splash10-0006-0900000000-08f7c96d1dd63c3a1586	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine NA , positive-QTOF	splash10-0f6x-0910000000-7d4aef5dc8b56c98005f	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine NA , positive-QTOF	splash10-0006-0920000000-2e535c9f307474fe49be	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine NA , positive-QTOF	splash10-0006-0930000000-dbc703321aa754f36908	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-QTOF 10V, positive-QTOF	splash10-0002-0090000000-44a2c9cd5ed56fea312d	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-QTOF 20V, positive-QTOF	splash10-0007-0950000000-aab9f18448d63a23297b	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-QTOF 30V, positive-QTOF	splash10-0006-0900000000-d7809b38b3865c4cb33a	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Spiroxamine LC-ESI-QTOF 40V, positive-QTOF	splash10-0006-0900000000-97758d0d867d3b9ec1e7	2020-08-04	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spiroxamine 10V, Positive-QTOF	splash10-0002-0290000000-c973da4e966f1a8410d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spiroxamine 20V, Positive-QTOF	splash10-0f97-7980000000-7384eb650ba6cc112229	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spiroxamine 40V, Positive-QTOF	splash10-01r7-9700000000-c815f5bc5a89b65d02e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spiroxamine 10V, Negative-QTOF	splash10-0002-1690000000-aecacb2497959899f26c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spiroxamine 20V, Negative-QTOF	splash10-000b-6490000000-2bbfef228928738f442c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spiroxamine 40V, Negative-QTOF	splash10-0kgc-9710000000-8750bc16c7d4cb22abca	2016-08-03	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

77719

KEGG Compound ID

C11124

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

9242

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1071751

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 Spiroxamine (HMDB0258432)

MOL for HMDB0258432 (Spiroxamine)

3D MOL for HMDB0258432 (Spiroxamine)

3D SDF for HMDB0258432 (Spiroxamine)

3D-SDF for HMDB0258432 (Spiroxamine)

PDB for HMDB0258432 (Spiroxamine)

3D PDB for HMDB0258432 (Spiroxamine)

SMILES for HMDB0258432 (Spiroxamine)

INCHI for HMDB0258432 (Spiroxamine)

Structure for HMDB0258432 (Spiroxamine)

3D Structure for HMDB0258432 (Spiroxamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra