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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:55:12 UTC

Update Date

2022-03-07 02:56:56 UTC

HMDB ID

HMDB0041248

Secondary Accession Numbers

HMDB41248

Metabolite Identification

Common Name

N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine

Description

N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041248
     RDKit          3D
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine
 54 54  0  0  0  0  0  0  0  0999 V2000
    4.5518    3.3435    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    2.2576   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.2226    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.0499    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -1.0618    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -2.2371    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -3.0576   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -2.3675   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -3.8789   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -2.8520   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -2.0699    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.6540    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.6685    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.7032    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    0.5471   -0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    0.5904   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9858   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.2457   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    1.1032   -2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.4129    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.8107    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.4774    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    2.3403    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    3.7987   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    4.1467    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    2.8704    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.7880   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    2.7314   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.5103    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.2569   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.4745    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.6120    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -2.9199    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -3.7557    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -2.9666   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -4.2999   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -4.6908    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -3.4189   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.2197   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.5176    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.2481   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.0335    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.4270   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.4590   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    0.2883   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    2.4575    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    0.0075    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.2826    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    1.5864    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    0.4709    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.9492   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    3.3902    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    2.3774    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.9868    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END

  Mrv0541 02241212012D          

 23 23  0  0  0  0            999 V2000
   -2.1439   -2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9789   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5775   -1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654   -1.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -2.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.8653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    2.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    2.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    1.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    2.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.7003    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  2  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
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041248

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+

> <INCHI_KEY>
SJUZAQZEDDCWNC-VOTSOKGWSA-N

> <FORMULA>
C18H31NO4

> <MOLECULAR_WEIGHT>
325.443

> <EXACT_MASS>
325.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68655102594657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.824341513000001

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.51769742961866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.152274800110283

> <JCHEM_PKA_STRONGEST_BASIC>
0.5859527158384461

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
90.3757

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041248
     RDKit          3D
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine
 54 54  0  0  0  0  0  0  0  0999 V2000
    4.5518    3.3435    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    2.2576   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.2226    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.0499    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -1.0618    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -2.2371    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -3.0576   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -2.3675   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -3.8789   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -2.8520   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -2.0699    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.6540    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.6685    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.7032    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    0.5471   -0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    0.5904   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9858   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.2457   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    1.1032   -2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.4129    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.8107    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.4774    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    2.3403    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    3.7987   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    4.1467    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    2.8704    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.7880   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    2.7314   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.5103    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.2569   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.4745    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.6120    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -2.9199    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -3.7557    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -2.9666   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -4.2999   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -4.6908    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -3.4189   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.2197   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.5176    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.2481   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.0335    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.4270   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.4590   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    0.2883   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    2.4575    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    0.0075    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.2826    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    1.5864    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    0.4709    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.9492   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    3.3902    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    2.3774    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.9868    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
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 11 40  1  0
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 12 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  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      -4.002  -3.926   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.694  -2.386   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.309  -1.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.078  -2.847   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.309  -2.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.693  -3.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.693  -4.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.078  -5.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.002  -3.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.078  -2.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.694  -1.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.770   0.230   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.230  -0.231   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.462  -5.464   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       3.078   1.615   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.001   2.847   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.538   5.464   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.462   4.232   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.002   4.541   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.155   3.617   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.615   3.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.462   2.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.462   1.307   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14    7                                                            
CONECT   15   12   16                                                       
CONECT   16   15   18   22                                                  
CONECT   17   18                                                            
CONECT   18   16   17   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22   16   21   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0041248
HETATM    1  C1  UNL     1       4.552   3.343   0.248  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.744   2.258  -0.426  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.321   1.223   0.587  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.685  -0.050   0.472  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.296  -1.062   1.424  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.508  -2.237   0.948  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.153  -3.058  -0.085  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.721  -2.367  -1.151  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.981  -3.879  -0.626  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.842  -2.852  -0.618  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.100  -2.070   0.629  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.655  -0.654   0.322  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.810  -0.669   0.021  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.522  -1.703   0.050  1.00  0.00           O  
HETATM   15  N1  UNL     1      -1.480   0.547  -0.326  1.00  0.00           N  
HETATM   16  C13 UNL     1      -2.911   0.590  -0.630  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.105   0.986  -2.025  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.075   1.246  -2.744  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.349   1.103  -2.647  1.00  0.00           O  
HETATM   20  C15 UNL     1      -3.650   1.413   0.380  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.465   0.811   1.776  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.140   1.477   0.158  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.763   2.340   1.262  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.272   3.799  -0.452  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.922   4.147   0.674  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.078   2.870   1.104  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.277   1.788  -1.268  1.00  0.00           H  
HETATM   28  H5  UNL     1       2.796   2.731  -0.788  1.00  0.00           H  
HETATM   29  H6  UNL     1       2.706   1.510   1.431  1.00  0.00           H  
HETATM   30  H7  UNL     1       4.307  -0.257  -0.406  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.238  -1.475   1.895  1.00  0.00           H  
HETATM   32  H9  UNL     1       2.740  -0.612   2.278  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.513  -2.920   1.891  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.877  -3.756   0.373  1.00  0.00           H  
HETATM   35  H12 UNL     1       4.405  -2.967  -1.555  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.167  -4.300  -1.613  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.691  -4.691   0.064  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.097  -3.419  -0.554  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.888  -2.220  -1.532  1.00  0.00           H  
HETATM   40  H17 UNL     1       0.397  -2.518   1.402  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.141  -0.248  -0.581  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.787   0.033   1.146  1.00  0.00           H  
HETATM   43  H20 UNL     1      -0.930   1.427  -0.362  1.00  0.00           H  
HETATM   44  H21 UNL     1      -3.275  -0.459  -0.527  1.00  0.00           H  
HETATM   45  H22 UNL     1      -4.963   0.288  -2.586  1.00  0.00           H  
HETATM   46  H23 UNL     1      -3.255   2.458   0.453  1.00  0.00           H  
HETATM   47  H24 UNL     1      -4.223   0.007   1.880  1.00  0.00           H  
HETATM   48  H25 UNL     1      -2.471   0.283   1.755  1.00  0.00           H  
HETATM   49  H26 UNL     1      -3.514   1.586   2.539  1.00  0.00           H  
HETATM   50  H27 UNL     1      -5.576   0.471   0.232  1.00  0.00           H  
HETATM   51  H28 UNL     1      -5.430   1.949  -0.805  1.00  0.00           H  
HETATM   52  H29 UNL     1      -5.395   3.390   1.174  1.00  0.00           H  
HETATM   53  H30 UNL     1      -6.862   2.377   1.139  1.00  0.00           H  
HETATM   54  H31 UNL     1      -5.495   1.987   2.264  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    4   29
CONECT    4    5   30
CONECT    5    6   31   32
CONECT    6    7   11   33
CONECT    7    8    9   34
CONECT    8   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   14   15
CONECT   15   16   43
CONECT   16   17   20   44
CONECT   17   18   18   19
CONECT   19   45
CONECT   20   21   22   46
CONECT   21   47   48   49
CONECT   22   23   50   51
CONECT   23   52   53   54
END

HMDB0041248
     RDKit          3D
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine
 54 54  0  0  0  0  0  0  0  0999 V2000
    4.5518    3.3435    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436    2.2576   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3205    1.2226    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.0499    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -1.0618    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077   -2.2371    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1533   -3.0576   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -2.3675   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -3.8789   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -2.8520   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -2.0699    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -0.6540    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -0.6685    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -1.7032    0.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    0.5471   -0.3259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    0.5904   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9858   -2.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    1.2457   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3493    1.1032   -2.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    1.4129    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4652    0.8107    1.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1401    1.4774    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632    2.3403    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2719    3.7987   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9223    4.1467    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    2.8704    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2772    1.7880   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    2.7314   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    1.5103    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3067   -0.2569   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2379   -1.4745    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404   -0.6120    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131   -2.9199    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8775   -3.7557    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048   -2.9666   -1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -4.2999   -1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -4.6908    0.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -3.4189   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881   -2.2197   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.5176    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -0.2481   -0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7866    0.0335    1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    1.4270   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.4590   -0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9627    0.2883   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551    2.4575    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232    0.0075    1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.2826    1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    1.5864    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5761    0.4709    0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303    1.9492   -0.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945    3.3902    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8624    2.3774    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4947    1.9868    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 11  6  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  0
 16 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(7-Isocucurbinoyl)isoleucine	HMDB
2-[(1-Hydroxy-2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}ethylidene)amino]-3-methylpentanoate	Generator

Chemical Formula

C₁₈H₃₁NO₄

Average Molecular Weight

325.443

Monoisotopic Molecular Weight

325.225308485

IUPAC Name

2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

Traditional Name

2-(2-{3-hydroxy-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)-3-methylpentanoic acid

CAS Registry Number

162854-97-9

SMILES

CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O

InChI Identifier

InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-15,17,20H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6+

InChI Key

SJUZAQZEDDCWNC-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoleucine and derivatives. Isoleucine and derivatives are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Isoleucine and derivatives

Alternative Parents

Substituents

Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Cyclopentanol
Fatty acyl
Cyclic alcohol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041248)
Cell membrane (HMDB: HMDB0041248)

Source

Exogenous

Exogenous (HMDB: HMDB0041248)

Food

Food (HMDB: HMDB0041248)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041248)

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
Water Solubility	0.16 g/L	ALOGPS
logP	3.15	ALOGPS
logP	2.82	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.38 m³·mol⁻¹	ChemAxon
Polarizability	36.69 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.724	31661259
DarkChem	[M-H]-	175.377	31661259
DeepCCS	[M+H]+	181.439	30932474
DeepCCS	[M-H]-	179.081	30932474
DeepCCS	[M-2H]-	211.967	30932474
DeepCCS	[M+Na]+	187.532	30932474
AllCCS	[M+H]+	183.2	32859911
AllCCS	[M+H-H2O]+	180.5	32859911
AllCCS	[M+NH4]+	185.7	32859911
AllCCS	[M+Na]+	186.4	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine	CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O	3465.8	Standard polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine	CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O	2271.0	Standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine	CC\C=C\CC1C(O)CCC1CC(=O)NC(C(C)CC)C(O)=O	2490.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,1TMS,isomer #1	CC/C=C/CC1C(CC(=O)NC(C(=O)O)C(C)CC)CCC1O[Si](C)(C)C	2546.0	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,1TMS,isomer #2	CC/C=C/CC1C(O)CCC1CC(=O)NC(C(=O)O[Si](C)(C)C)C(C)CC	2512.7	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,1TMS,isomer #3	CC/C=C/CC1C(O)CCC1CC(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C	2502.0	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,2TMS,isomer #1	CC/C=C/CC1C(CC(=O)NC(C(=O)O[Si](C)(C)C)C(C)CC)CCC1O[Si](C)(C)C	2482.7	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,2TMS,isomer #2	CC/C=C/CC1C(CC(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C)CCC1O[Si](C)(C)C	2510.6	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,2TMS,isomer #3	CC/C=C/CC1C(O)CCC1CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C	2485.6	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,3TMS,isomer #1	CC/C=C/CC1C(CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)CCC1O[Si](C)(C)C	2469.4	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,3TMS,isomer #1	CC/C=C/CC1C(CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)CC)[Si](C)(C)C)CCC1O[Si](C)(C)C	2552.0	Standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,1TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)NC(C(=O)O)C(C)CC)CCC1O[Si](C)(C)C(C)(C)C	2791.9	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,1TBDMS,isomer #2	CC/C=C/CC1C(O)CCC1CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC	2756.7	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,1TBDMS,isomer #3	CC/C=C/CC1C(O)CCC1CC(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C	2756.1	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,2TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)CCC1O[Si](C)(C)C(C)(C)C	2948.9	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,2TBDMS,isomer #2	CC/C=C/CC1C(CC(=O)N(C(C(=O)O)C(C)CC)[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	2989.3	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,2TBDMS,isomer #3	CC/C=C/CC1C(O)CCC1CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C	2973.0	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,3TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3172.0	Semi standard non polar	33892256
N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine,3TBDMS,isomer #1	CC/C=C/CC1C(CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)CC)[Si](C)(C)C(C)(C)C)CCC1O[Si](C)(C)C(C)(C)C	3107.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-07wa-7893000000-b33bc2fa50818a0f58a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine GC-MS (2 TMS) - 70eV, Positive	splash10-0v6r-9143600000-2eb7ce570203f2085df2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 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 - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 10V, Positive-QTOF	splash10-0a7i-1449000000-d69d93f323bb3dcc51ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 20V, Positive-QTOF	splash10-00m0-9842000000-a03e1b76b625032f752e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 40V, Positive-QTOF	splash10-05oc-9500000000-767a14c32f1b14e974b0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 10V, Negative-QTOF	splash10-00e9-0139000000-4697e6acd0ce8690bb76	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 20V, Negative-QTOF	splash10-06z9-1966000000-1ad911be0bae8df2bf96	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 40V, Negative-QTOF	splash10-06sl-9800000000-39151011835298ea1ea3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 10V, Negative-QTOF	splash10-00di-0009000000-0b15e4291fc3ad30cffb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 20V, Negative-QTOF	splash10-020r-1923000000-64409bfc0e8d92a3e8c7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 40V, Negative-QTOF	splash10-004j-3900000000-25d3ff2b9ee98be1e12d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 10V, Positive-QTOF	splash10-0a6r-0449000000-3f3600d56a395f62a531	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 20V, Positive-QTOF	splash10-056v-2943000000-4f19270a74c16906739a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine 40V, Positive-QTOF	splash10-01si-8910000000-11063823ade84ff032df	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021156

KNApSAcK ID

Not Available

Chemspider ID

35015140

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753085

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine (HMDB0041248)

MOL for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D MOL for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D SDF for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D-SDF for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

PDB for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D PDB for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

SMILES for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

INCHI for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

Structure for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

3D Structure for HMDB0041248 (N-[[3-Hydroxy-2-(2-pentenyl)cyclopentyl]acetyl]isoleucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra