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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:18:36 UTC

Update Date

2021-09-26 23:04:59 UTC

HMDB ID

HMDB0252422

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluvalinate

Description

Fluvalinate, also known as fluvalinic acid, belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Ester hydrolysis leads to formation of anilino acid. Fluvalinate is an extremely weak basic (essentially neutral) compound (based on its pKa). Fluvalinate is a potentially toxic compound. A physician may need to examine the area if irritation or pain persists. Following inhalation exposure, move patient to fresh air. Following dermal exposure to fluvalinate, feelings of numbness, itching, burning, stinging, tingling, or warmth may occur, that could last for a few hours. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluvalinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluvalinate 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

  Mrv0541 02241204332D          

 35 37  0  0  0  0            999 V2000
   -2.1434   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -7.5059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.9336    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  2  0  0  0  0
 23 35  1  0  0  0  0
M  END

HMDB0252422
     RDKit          3D
Fluvalinate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.2502   -2.9698   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -1.9628   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -2.7691    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -0.8856   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    0.1127    0.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.9584    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    0.6298   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    1.5804   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    2.8541   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431    3.9122   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0380    3.3829   -0.7095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    4.7394   -1.3370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9682    4.6360    0.8806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    3.2277    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.2773    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    2.7883    1.2450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.6151    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.1706    1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.6338   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -2.2099    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -2.5959   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.8882   -1.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.2773    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -1.1437    2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -0.3270    3.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    0.3647    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.2360    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.9407    1.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    1.0427    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    2.1533   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    2.2347   -1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    1.2070   -2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.1079   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    0.0129   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -0.6001    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -3.6598   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -3.6627   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.4578   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.5179   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -2.1642    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -3.5893    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -3.3402   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -0.4770   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    0.2746    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662   -0.3533   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    1.2801   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    4.2322    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.0713    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.6768    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.2523    4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.0097    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9535   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    3.1013   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    1.2861   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704   -0.7018   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.8639    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.6993   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  2  0
 15  6  1  0
 35 23  1  0
 34 29  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
 14 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END

  Mrv0541 02241204332D          

 35 37  0  0  0  0            999 V2000
   -2.1434   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -7.5059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6809   -6.0770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -6.9020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -6.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -3.9336    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 27 35  2  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3

> <INCHI_KEY>
INISTDXBRIBGOC-UHFFFAOYSA-N

> <FORMULA>
C26H22ClF3N2O3

> <MOLECULAR_WEIGHT>
502.913

> <EXACT_MASS>
502.127104902

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.006713769199465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyano(3-phenoxyphenyl)methyl 2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.980702692333333

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98574912297854

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.615907087283446

> <JCHEM_PKA_STRONGEST_BASIC>
0.5758867335120188

> <JCHEM_POLAR_SURFACE_AREA>
71.35

> <JCHEM_REFRACTIVITY>
127.03610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
SPUR

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252422
     RDKit          3D
Fluvalinate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.2502   -2.9698   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -1.9628   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -2.7691    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -0.8856   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    0.1127    0.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.9584    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    0.6298   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    1.5804   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    2.8541   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431    3.9122   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0380    3.3829   -0.7095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    4.7394   -1.3370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9682    4.6360    0.8806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    3.2277    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.2773    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    2.7883    1.2450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.6151    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.1706    1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.6338   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -2.2099    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -2.5959   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.8882   -1.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.2773    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -1.1437    2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -0.3270    3.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    0.3647    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.2360    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.9407    1.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    1.0427    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    2.1533   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    2.2347   -1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    1.2070   -2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.1079   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    0.0129   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -0.6001    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -3.6598   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -3.6627   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.4578   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.5179   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -2.1642    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -3.5893    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -3.3402   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -0.4770   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    0.2746    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662   -0.3533   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    1.2801   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    4.2322    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.0713    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.6768    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.2523    4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.0097    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9535   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    3.1013   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    1.2861   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704   -0.7018   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.8639    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.6993   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  2  0
 15  6  1  0
 35 23  1  0
 34 29  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
 14 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.001  -7.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.771  -8.676   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.311  -8.676   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.771 -11.344   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.311 -11.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.081 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.621 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.391 -11.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.621 -12.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.081 -12.677   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -6.311 -14.011   0.000  0.00  0.00          Cl+0
HETATM   13  C   UNK     0     -10.931 -11.344   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0     -12.471 -11.344   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0     -10.931  -9.804   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0     -10.931 -12.884   0.000  0.00  0.00           F+0
HETATM   17  C   UNK     0      -2.461 -10.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.691 -11.344   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.691  -8.676   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.151  -8.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.619 -10.010   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.389 -11.344   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.619  -7.343   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.151  -6.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.619  -4.675   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.159  -4.675   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.929  -6.009   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.469  -6.009   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.239  -4.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.469  -3.342   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.239  -2.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.779  -2.008   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.549  -3.342   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.779  -4.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.159  -7.343   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0252422
HETATM    1  C1  UNL     1      -2.250  -2.970  -1.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.016  -1.963  -1.042  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.567  -2.769   0.112  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.043  -0.886  -0.607  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.584   0.113   0.222  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.691   0.958   0.081  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.889   0.630  -0.480  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.912   1.580  -0.581  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.796   2.854  -0.151  1.00  0.00           C  
HETATM   10  C9  UNL     1      -6.843   3.912  -0.251  1.00  0.00           C  
HETATM   11  F1  UNL     1      -8.038   3.383  -0.710  1.00  0.00           F  
HETATM   12  F2  UNL     1      -6.435   4.739  -1.337  1.00  0.00           F  
HETATM   13  F3  UNL     1      -6.968   4.636   0.881  1.00  0.00           F  
HETATM   14  C10 UNL     1      -4.586   3.228   0.431  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.580   2.277   0.530  1.00  0.00           C  
HETATM   16 CL1  UNL     1      -2.056   2.788   1.245  1.00  0.00          CL  
HETATM   17  C12 UNL     1      -0.910  -1.615   0.149  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.208  -2.171   1.220  1.00  0.00           O  
HETATM   19  O2  UNL     1       0.351  -1.634  -0.311  1.00  0.00           O  
HETATM   20  C13 UNL     1       1.515  -2.210   0.132  1.00  0.00           C  
HETATM   21  C14 UNL     1       2.391  -2.596  -0.936  1.00  0.00           C  
HETATM   22  N2  UNL     1       3.126  -2.888  -1.823  1.00  0.00           N  
HETATM   23  C15 UNL     1       2.222  -1.277   1.124  1.00  0.00           C  
HETATM   24  C16 UNL     1       1.703  -1.144   2.375  1.00  0.00           C  
HETATM   25  C17 UNL     1       2.317  -0.327   3.309  1.00  0.00           C  
HETATM   26  C18 UNL     1       3.458   0.365   2.958  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.000   0.236   1.665  1.00  0.00           C  
HETATM   28  O3  UNL     1       5.130   0.941   1.417  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.871   1.043   0.281  1.00  0.00           C  
HETATM   30  C21 UNL     1       5.780   2.153  -0.532  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.533   2.235  -1.665  1.00  0.00           C  
HETATM   32  C23 UNL     1       7.402   1.207  -2.014  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.493   0.108  -1.206  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.744   0.013  -0.074  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.349  -0.600   0.771  1.00  0.00           C  
HETATM   36  H1  UNL     1      -3.016  -3.660  -2.394  1.00  0.00           H  
HETATM   37  H2  UNL     1      -1.647  -3.663  -1.294  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.646  -2.458  -2.633  1.00  0.00           H  
HETATM   39  H4  UNL     1      -3.744  -1.518  -1.698  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.771  -2.164   0.995  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.872  -3.589   0.433  1.00  0.00           H  
HETATM   42  H7  UNL     1      -4.469  -3.340  -0.250  1.00  0.00           H  
HETATM   43  H8  UNL     1      -1.557  -0.477  -1.494  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.064   0.275   1.163  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.166  -0.353  -0.844  1.00  0.00           H  
HETATM   46  H11 UNL     1      -6.850   1.280  -1.067  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.468   4.232   0.766  1.00  0.00           H  
HETATM   48  H13 UNL     1       1.281  -3.071   0.832  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.802  -1.677   2.729  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.918  -0.252   4.317  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.934   1.010   3.666  1.00  0.00           H  
HETATM   52  H17 UNL     1       5.082   2.954  -0.205  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.461   3.101  -2.286  1.00  0.00           H  
HETATM   54  H19 UNL     1       7.997   1.286  -2.902  1.00  0.00           H  
HETATM   55  H20 UNL     1       8.170  -0.702  -1.475  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.783  -0.864   0.606  1.00  0.00           H  
HETATM   57  H22 UNL     1       3.827  -0.699  -0.224  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5   17   43
CONECT    5    6   44
CONECT    6    7    7   15
CONECT    7    8   45
CONECT    8    9    9   46
CONECT    9   10   14
CONECT   10   11   12   13
CONECT   14   15   15   47
CONECT   15   16
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   23   48
CONECT   21   22   22   22
CONECT   23   24   24   35
CONECT   24   25   49
CONECT   25   26   26   50
CONECT   26   27   51
CONECT   27   28   35   35
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   52
CONECT   31   32   32   53
CONECT   32   33   54
CONECT   33   34   34   55
CONECT   34   56
CONECT   35   57
END

HMDB0252422
     RDKit          3D
Fluvalinate
 57 59  0  0  0  0  0  0  0  0999 V2000
   -2.2502   -2.9698   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159   -1.9628   -1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672   -2.7691    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -0.8856   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5841    0.1127    0.2216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.9584    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    0.6298   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9120    1.5804   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    2.8541   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8431    3.9122   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0380    3.3829   -0.7095 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    4.7394   -1.3370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9682    4.6360    0.8806 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    3.2277    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797    2.2773    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0562    2.7883    1.2450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -1.6151    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.1706    1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506   -1.6338   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -2.2099    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -2.5959   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.8882   -1.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.2773    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -1.1437    2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -0.3270    3.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    0.3647    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0004    0.2360    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.9407    1.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    1.0427    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7804    2.1533   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    2.2347   -1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    1.2070   -2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    0.1079   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7441    0.0129   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493   -0.6001    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0156   -3.6598   -2.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -3.6627   -1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463   -2.4578   -2.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.5179   -1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708   -2.1642    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -3.5893    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -3.3402   -0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -0.4770   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644    0.2746    1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662   -0.3533   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    1.2801   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    4.2322    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -3.0713    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016   -1.6768    2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.2523    4.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.0097    3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9535   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    3.1013   -2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969    1.2861   -2.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1704   -0.7018   -1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.8639    0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.6993   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 27 35  2  0
 15  6  1  0
 35 23  1  0
 34 29  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  8 46  1  0
 14 47  1  0
 20 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fluvalinic acid	Generator
Mavrik	MeSH
alpha-cyano-3-Phenoxybenzyl 2-(2-chloro-4-trifluoromethylanilino)-3-methylbutanoate	MeSH

Chemical Formula

C₂₆H₂₂ClF₃N₂O₃

Average Molecular Weight

502.913

Monoisotopic Molecular Weight

502.127104902

IUPAC Name

cyano(3-phenoxyphenyl)methyl 2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoate

Traditional Name

SPUR

CAS Registry Number

Not Available

SMILES

CC(C)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

InChI Identifier

InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3

InChI Key

INISTDXBRIBGOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Pyran
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

an avermectin (CPD-12963 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0252422)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Industrial application

Agrochemical (HMDB: HMDB0252422)
Pyrethroid ester acaricide (HMDB: HMDB0252422)

Agriculture

Pesticide

Pyrethroid ester insecticide (HMDB: HMDB0252422)

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	6.65	ALOGPS
logP	6.98	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	10.62	ChemAxon
pKa (Strongest Basic)	0.58	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	127.04 m³·mol⁻¹	ChemAxon
Polarizability	46.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.222	30932474
DeepCCS	[M-H]-	201.827	30932474
DeepCCS	[M-2H]-	234.709	30932474
DeepCCS	[M+Na]+	210.135	30932474
AllCCS	[M+H]+	216.1	32859911
AllCCS	[M+H-H2O]+	214.2	32859911
AllCCS	[M+NH4]+	217.8	32859911
AllCCS	[M+Na]+	218.3	32859911
AllCCS	[M-H]-	192.7	32859911
AllCCS	[M+Na-2H]-	192.1	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluvalinate	CC(C)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1	4244.7	Standard polar	33892256
Fluvalinate	CC(C)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1	3155.4	Standard non polar	33892256
Fluvalinate	CC(C)C(NC1=CC=C(C=C1Cl)C(F)(F)F)C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1	3054.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fluvalinate,1TMS,isomer #1	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)N(C1=CC=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C	3002.3	Semi standard non polar	33892256
Fluvalinate,1TMS,isomer #1	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)N(C1=CC=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C	2960.3	Standard non polar	33892256
Fluvalinate,1TMS,isomer #1	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)N(C1=CC=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C	3762.7	Standard polar	33892256
Fluvalinate,1TBDMS,isomer #1	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)N(C1=CC=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C(C)(C)C	3198.5	Semi standard non polar	33892256
Fluvalinate,1TBDMS,isomer #1	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)N(C1=CC=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C(C)(C)C	3136.2	Standard non polar	33892256
Fluvalinate,1TBDMS,isomer #1	CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)N(C1=CC=C(C(F)(F)F)C=C1Cl)[Si](C)(C)C(C)(C)C	3815.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
MS	Mass Spectrum (Electron Ionization)	splash10-0udi-2490000000-475141efba85f96592dc	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 10V, Positive-QTOF	splash10-0udi-0050490000-e2ee8e12709026b89b68	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 20V, Positive-QTOF	splash10-0fb9-2190410000-44a165415c49ebf3226c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 40V, Positive-QTOF	splash10-003r-3590000000-14c310660632df801c81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 10V, Negative-QTOF	splash10-0uk9-0060190000-3bb7775b7504cf1c161d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 20V, Negative-QTOF	splash10-0fk9-3390230000-66196c3e1fc5249a1794	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 40V, Negative-QTOF	splash10-0006-9630000000-1d1ef52307e32002ce38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 10V, Positive-QTOF	splash10-0zi0-0090240000-c2aaa03bb772028c6d07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 20V, Positive-QTOF	splash10-0zfr-1190000000-c17b66028e90d7cc2f13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 40V, Positive-QTOF	splash10-0a4i-2490000000-201afc04a14519a91238	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 10V, Negative-QTOF	splash10-0udi-0050490000-e6b52821d438dbc6aa55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 20V, Negative-QTOF	splash10-052f-3390010000-fe5a4f44e7abd72401ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluvalinate 40V, Negative-QTOF	splash10-000x-9630000000-8e24443479b5818a9fc8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

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

C10989

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluvalinate

METLIN ID

Not Available

PubChem Compound

50516

PDB ID

Not Available

ChEBI ID

5135

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 Fluvalinate (HMDB0252422)

MOL for HMDB0252422 (Fluvalinate)

3D MOL for HMDB0252422 (Fluvalinate)

3D SDF for HMDB0252422 (Fluvalinate)

3D-SDF for HMDB0252422 (Fluvalinate)

PDB for HMDB0252422 (Fluvalinate)

3D PDB for HMDB0252422 (Fluvalinate)

SMILES for HMDB0252422 (Fluvalinate)

INCHI for HMDB0252422 (Fluvalinate)

Structure for HMDB0252422 (Fluvalinate)

3D Structure for HMDB0252422 (Fluvalinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra