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Showing metabocard for [Bala8]-Neurokinin A(4-10) (HMDB0244469)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:37:24 UTC
Update Date2021-09-26 22:52:14 UTC
HMDB IDHMDB0244469
Secondary Accession NumbersNone
Metabolite Identification
Common Name[Bala8]-Neurokinin A(4-10)
Description[Bala8]-Neurokinin A(4-10), also known as 8-beta-ala-neurokinin a (4-10) or bala-nka (4-10), belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on [Bala8]-Neurokinin A(4-10). This compound has been identified in human blood as reported by (PMID: 31557052 ). [bala8]-neurokinin a(4-10) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [Bala8]-Neurokinin A(4-10) 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244469 ([Bala8]-Neurokinin A(4-10))


  Mrv1652309102123372D          

 54 54  0  0  0  0            999 V2000
   -8.5440   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7190    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9565    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244469 ([Bala8]-Neurokinin A(4-10))

HMDB0244469
     RDKit          3D
[Bala8]-Neurokinin A(4-10)
110110  0  0  0  0  0  0  0  0999 V2000
   11.8054   -1.2805    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959   -2.2066    0.8944 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1334   -1.0536   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8896   -0.2568   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749   -1.0547   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911   -0.1287   -1.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -0.0918   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3164    0.8975   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    2.0756    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    3.0787   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    4.2644    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    3.5565   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.2572   -0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -0.0616   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.2245   -2.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -0.7174   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.8577   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.5080   -2.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.9728   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.1372   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.5930   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.7202    0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.1807   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -0.4495   -1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4391    1.8869    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0241   -1.8168   -3.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4754   -1.6094   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0874    0.4227   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110   -1.6916   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    0.5637   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    1.1750   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.7696    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    2.5359    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    2.6020    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    4.9920    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681    4.6847    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.8788    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    3.5422   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    4.5908   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    2.8572   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    0.0301    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.7240   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.1167   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    0.1582   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.3328   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -2.4004   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3987    0.0584    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4922    1.5662    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3522    4.7237    4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6473   -1.9204   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7940   -3.7989   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338   -3.0343   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53109  1  0
 53110  1  0
M  END
Download

3D SDF for HMDB0244469 ([Bala8]-Neurokinin A(4-10))


  Mrv1652309102123372D          

 54 54  0  0  0  0            999 V2000
   -8.5440   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3065   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7190    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5440    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9565    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9565   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7815   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0190   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2565   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1940    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0190    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2440    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5940    1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5940    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8315    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    3.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690    4.7802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    4.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1190    3.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3565    2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2940    1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
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 25 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244469

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(O)=O)C(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N8O10S/c1-19(2)15-24(32(50)40-23(30(37)48)12-14-54-5)39-27(45)11-13-38-35(53)29(20(3)4)43-33(51)25(16-21-9-7-6-8-10-21)41-34(52)26(18-44)42-31(49)22(36)17-28(46)47/h6-10,19-20,22-26,29,44H,11-18,36H2,1-5H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)

> <INCHI_KEY>
CKNPSJOMUQBPLA-UHFFFAOYSA-N

> <FORMULA>
C35H56N8O10S

> <MOLECULAR_WEIGHT>
780.94

> <EXACT_MASS>
780.384011209

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
81.53711389140194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-4.439476533422297

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.610897267726358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3712899464265536

> <JCHEM_PKA_STRONGEST_BASIC>
8.22529420267539

> <JCHEM_POLAR_SURFACE_AREA>
301.23999999999995

> <JCHEM_REFRACTIVITY>
198.26540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244469 ([Bala8]-Neurokinin A(4-10))

HMDB0244469
     RDKit          3D
[Bala8]-Neurokinin A(4-10)
110110  0  0  0  0  0  0  0  0999 V2000
   11.8054   -1.2805    2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9959   -2.2066    0.8944 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1334   -1.0536   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8896   -0.2568   -0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749   -1.0547   -1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911   -0.1287   -1.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -0.0918   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   -0.8926    0.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3164    0.8975   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    2.0756    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521    3.0787   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650    4.2644    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950    3.5565   -1.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.2572   -0.3818 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -0.0616   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832    0.2245   -2.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -0.7174   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647   -0.8577   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -1.5080   -2.0655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286   -0.9728   -1.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.1372   -0.6126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -1.5930   -0.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.7202    0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5259   -0.1807   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0430   -0.4495   -1.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252    0.6885    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    1.8869    1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452    2.6682    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091    2.4055    3.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    3.1125    4.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    4.1430    3.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8133    4.4249    2.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    3.7134    1.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5434    1.1005    0.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6976    0.4006    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -0.5920    1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0514    0.7829    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5837    1.6716    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8950    2.0563    1.2191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349   -0.3804    0.2285 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0113   -0.4016   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1943    0.6282   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9757   -1.4967   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3043   -1.0397   -1.1176 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8192   -2.6748    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234   -3.3481   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7659   -2.9535   -1.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1102   -4.3812    0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -2.9766   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323   -2.9740    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0077   -3.9964   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8085   -1.9560   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7775   -2.9875   -2.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -1.8168   -3.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8319   -1.4410    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   -0.1882    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5991   -1.6608    3.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4754   -1.6094   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9814   -0.3527   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644    0.3375    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0874    0.4227   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110   -1.6916   -0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    0.5637   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    1.1750   -1.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.7696    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    2.5359    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    2.6020    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    4.9920    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681    4.6847    0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112    3.8788    1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    3.5422   -1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    4.5908   -1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7876    2.8572   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    0.0301    0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -1.7240   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.1167   -0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    0.1582   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.3328   -3.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -2.4004   -2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049   -1.7087   -1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8209   -0.4908    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3987    0.0584    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    2.5450    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922    1.5662    1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    1.5817    3.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807    2.8718    5.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3522    4.7237    4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    5.2358    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    3.9936    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6173    1.9173   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1245    1.3565   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9345    2.5534    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4237    1.0818    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3546    2.1945    2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7840   -1.2027    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6473   -1.9204   -1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4661   -0.6137   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6847   -0.4710   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9708   -2.3518    1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6520   -3.3854   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4626   -5.3120    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -3.2201    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -2.0977    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -3.8729    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -2.9953    0.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -4.2652   -1.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -3.7629   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -4.9719   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940   -3.7989   -1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5338   -3.0343   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 22 49  1  0
 49 50  1  0
 49 51  1  0
  5 52  1  0
 52 53  1  0
 52 54  2  0
 33 28  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
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 32 88  1  0
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 45100  1  0
 48101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 50105  1  0
 51106  1  0
 51107  1  0
 51108  1  0
 53109  1  0
 53110  1  0
M  END
Download

PDB for HMDB0244469 ([Bala8]-Neurokinin A(4-10))

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0     -15.949  -1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.409  -1.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.639  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.639  -0.413   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.409   0.921   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.949   0.921   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0     -16.719   2.255   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0     -16.719  -0.413   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0     -18.259  -0.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.029  -1.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.569  -1.746   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0     -21.339  -3.080   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0     -22.879  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.029   0.921   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -20.569   0.921   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0     -18.259   2.255   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0     -13.639   2.255   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -12.099   2.255   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -11.329   0.921   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.329   3.588   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.789   3.588   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -9.019   4.922   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -7.479   4.922   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.709   3.588   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -6.709   6.256   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.479   7.589   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.709   8.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.019   7.589   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.169   6.256   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.399   7.589   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.169   8.923   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.859   7.589   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.089   8.923   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.859  10.257   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.399  10.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.169  11.590   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.399  12.924   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.859  12.924   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.089  11.590   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -2.089   6.256   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.859   4.922   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.399   4.922   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.089   3.588   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.549   3.588   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.221   2.255   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      -2.859   2.255   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.089   0.921   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.549   0.921   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.859  -0.413   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.089  -1.746   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.859  -3.080   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.399  -3.080   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.089  -4.414   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      -4.399  -0.413   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   32   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END
Download

3D PDB for HMDB0244469 ([Bala8]-Neurokinin A(4-10))

COMPND    HMDB0248850
HETATM    1  C1  UNL     1       9.927   4.074   3.991  1.00  0.00           C  
HETATM    2  S1  UNL     1       9.768   2.301   3.734  1.00  0.00           S  
HETATM    3  C2  UNL     1       8.591   1.947   2.370  1.00  0.00           C  
HETATM    4  C3  UNL     1       9.182   2.471   1.081  1.00  0.00           C  
HETATM    5  C4  UNL     1       8.250   2.182  -0.067  1.00  0.00           C  
HETATM    6  N1  UNL     1       8.032   0.749  -0.201  1.00  0.00           N  
HETATM    7  C5  UNL     1       6.840   0.137  -0.645  1.00  0.00           C  
HETATM    8  O1  UNL     1       5.903   0.920  -0.961  1.00  0.00           O  
HETATM    9  C6  UNL     1       6.670  -1.357  -0.736  1.00  0.00           C  
HETATM   10  C7  UNL     1       7.526  -2.036  -1.718  1.00  0.00           C  
HETATM   11  C8  UNL     1       8.995  -1.945  -1.621  1.00  0.00           C  
HETATM   12  C9  UNL     1       9.540  -2.793  -2.816  1.00  0.00           C  
HETATM   13  C10 UNL     1       9.509  -2.669  -0.398  1.00  0.00           C  
HETATM   14  N2  UNL     1       5.268  -1.547  -1.098  1.00  0.00           N  
HETATM   15  C11 UNL     1       4.154  -1.103  -0.339  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.397  -0.486   0.706  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.793  -1.372  -0.808  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.801  -0.249  -0.471  1.00  0.00           C  
HETATM   19  N3  UNL     1       0.518  -0.578  -0.990  1.00  0.00           N  
HETATM   20  C14 UNL     1      -0.350  -1.583  -0.534  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.180  -2.345   0.433  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.639  -1.752  -1.311  1.00  0.00           C  
HETATM   23  N4  UNL     1      -2.756  -1.781  -0.362  1.00  0.00           N  
HETATM   24  C16 UNL     1      -3.769  -0.810  -0.482  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.573   0.031  -1.458  1.00  0.00           O  
HETATM   26  C17 UNL     1      -4.952  -0.607   0.289  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.986  -1.710   0.148  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.534  -3.029   0.584  1.00  0.00           C  
HETATM   29  C20 UNL     1      -5.627  -3.319   1.924  1.00  0.00           C  
HETATM   30  C21 UNL     1      -5.268  -4.547   2.401  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.814  -5.497   1.521  1.00  0.00           C  
HETATM   32  C23 UNL     1      -4.707  -5.244   0.184  1.00  0.00           C  
HETATM   33  C24 UNL     1      -5.076  -3.993  -0.276  1.00  0.00           C  
HETATM   34  N5  UNL     1      -5.629   0.655  -0.078  1.00  0.00           N  
HETATM   35  C25 UNL     1      -6.426   1.435   0.753  1.00  0.00           C  
HETATM   36  O5  UNL     1      -6.683   1.148   1.912  1.00  0.00           O  
HETATM   37  C26 UNL     1      -7.029   2.747   0.199  1.00  0.00           C  
HETATM   38  C27 UNL     1      -7.733   2.283  -1.059  1.00  0.00           C  
HETATM   39  O6  UNL     1      -8.682   1.320  -0.726  1.00  0.00           O  
HETATM   40  N6  UNL     1      -7.868   3.346   1.093  1.00  0.00           N  
HETATM   41  C28 UNL     1      -8.694   3.956   2.001  1.00  0.00           C  
HETATM   42  O7  UNL     1      -8.365   4.652   3.018  1.00  0.00           O  
HETATM   43  C29 UNL     1     -10.215   3.840   1.853  1.00  0.00           C  
HETATM   44  N7  UNL     1     -10.600   3.874   0.477  1.00  0.00           N  
HETATM   45  C30 UNL     1     -10.933   4.882   2.632  1.00  0.00           C  
HETATM   46  C31 UNL     1     -10.558   6.252   2.220  1.00  0.00           C  
HETATM   47  O8  UNL     1      -9.605   6.915   2.714  1.00  0.00           O  
HETATM   48  O9  UNL     1     -11.304   6.868   1.207  1.00  0.00           O  
HETATM   49  C32 UNL     1      -1.463  -3.094  -2.004  1.00  0.00           C  
HETATM   50  C33 UNL     1      -2.615  -3.471  -2.895  1.00  0.00           C  
HETATM   51  C34 UNL     1      -1.268  -4.228  -1.022  1.00  0.00           C  
HETATM   52  C35 UNL     1       8.976   2.633  -1.298  1.00  0.00           C  
HETATM   53  N8  UNL     1       9.327   3.996  -1.432  1.00  0.00           N  
HETATM   54  O10 UNL     1       9.259   1.809  -2.177  1.00  0.00           O  
HETATM   55  H1  UNL     1      10.714   4.269   4.763  1.00  0.00           H  
HETATM   56  H2  UNL     1       8.986   4.530   4.297  1.00  0.00           H  
HETATM   57  H3  UNL     1      10.299   4.527   3.032  1.00  0.00           H  
HETATM   58  H4  UNL     1       7.700   2.541   2.588  1.00  0.00           H  
HETATM   59  H5  UNL     1       8.427   0.870   2.365  1.00  0.00           H  
HETATM   60  H6  UNL     1      10.213   2.075   0.922  1.00  0.00           H  
HETATM   61  H7  UNL     1       9.211   3.593   1.169  1.00  0.00           H  
HETATM   62  H8  UNL     1       7.325   2.765   0.026  1.00  0.00           H  
HETATM   63  H9  UNL     1       8.837   0.156   0.097  1.00  0.00           H  
HETATM   64  H10 UNL     1       6.809  -1.693   0.288  1.00  0.00           H  
HETATM   65  H11 UNL     1       7.248  -1.792  -2.780  1.00  0.00           H  
HETATM   66  H12 UNL     1       7.272  -3.147  -1.644  1.00  0.00           H  
HETATM   67  H13 UNL     1       9.419  -0.928  -1.745  1.00  0.00           H  
HETATM   68  H14 UNL     1       8.912  -3.704  -2.818  1.00  0.00           H  
HETATM   69  H15 UNL     1      10.567  -3.122  -2.573  1.00  0.00           H  
HETATM   70  H16 UNL     1       9.435  -2.240  -3.751  1.00  0.00           H  
HETATM   71  H17 UNL     1       9.718  -2.005   0.468  1.00  0.00           H  
HETATM   72  H18 UNL     1      10.500  -3.179  -0.596  1.00  0.00           H  
HETATM   73  H19 UNL     1       8.824  -3.474  -0.087  1.00  0.00           H  
HETATM   74  H20 UNL     1       5.067  -2.058  -1.996  1.00  0.00           H  
HETATM   75  H21 UNL     1       2.824  -1.472  -1.929  1.00  0.00           H  
HETATM   76  H22 UNL     1       2.418  -2.373  -0.459  1.00  0.00           H  
HETATM   77  H23 UNL     1       1.774  -0.150   0.646  1.00  0.00           H  
HETATM   78  H24 UNL     1       2.218   0.683  -0.923  1.00  0.00           H  
HETATM   79  H25 UNL     1       0.200   0.013  -1.822  1.00  0.00           H  
HETATM   80  H26 UNL     1      -1.786  -0.962  -2.036  1.00  0.00           H  
HETATM   81  H27 UNL     1      -2.791  -2.475   0.384  1.00  0.00           H  
HETATM   82  H28 UNL     1      -4.743  -0.521   1.376  1.00  0.00           H  
HETATM   83  H29 UNL     1      -6.948  -1.425   0.666  1.00  0.00           H  
HETATM   84  H30 UNL     1      -6.292  -1.800  -0.936  1.00  0.00           H  
HETATM   85  H31 UNL     1      -5.988  -2.560   2.642  1.00  0.00           H  
HETATM   86  H32 UNL     1      -5.342  -4.775   3.477  1.00  0.00           H  
HETATM   87  H33 UNL     1      -4.521  -6.493   1.859  1.00  0.00           H  
HETATM   88  H34 UNL     1      -4.357  -5.960  -0.544  1.00  0.00           H  
HETATM   89  H35 UNL     1      -4.997  -3.794  -1.362  1.00  0.00           H  
HETATM   90  H36 UNL     1      -5.456   0.950  -1.063  1.00  0.00           H  
HETATM   91  H37 UNL     1      -6.126   3.378  -0.073  1.00  0.00           H  
HETATM   92  H38 UNL     1      -7.057   1.899  -1.813  1.00  0.00           H  
HETATM   93  H39 UNL     1      -8.284   3.190  -1.426  1.00  0.00           H  
HETATM   94  H40 UNL     1      -9.036   0.915  -1.562  1.00  0.00           H  
HETATM   95  H41 UNL     1      -6.769   3.760   1.818  1.00  0.00           H  
HETATM   96  H42 UNL     1     -10.497   2.840   2.266  1.00  0.00           H  
HETATM   97  H43 UNL     1      -9.997   4.602   0.011  1.00  0.00           H  
HETATM   98  H44 UNL     1     -10.660   2.958   0.034  1.00  0.00           H  
HETATM   99  H45 UNL     1     -12.048   4.759   2.565  1.00  0.00           H  
HETATM  100  H46 UNL     1     -10.609   4.764   3.708  1.00  0.00           H  
HETATM  101  H47 UNL     1     -11.889   6.338   0.584  1.00  0.00           H  
HETATM  102  H48 UNL     1      -0.563  -3.104  -2.640  1.00  0.00           H  
HETATM  103  H49 UNL     1      -2.249  -3.678  -3.945  1.00  0.00           H  
HETATM  104  H50 UNL     1      -3.056  -4.438  -2.580  1.00  0.00           H  
HETATM  105  H51 UNL     1      -3.386  -2.677  -2.993  1.00  0.00           H  
HETATM  106  H52 UNL     1      -1.562  -5.175  -1.572  1.00  0.00           H  
HETATM  107  H53 UNL     1      -1.955  -4.202  -0.161  1.00  0.00           H  
HETATM  108  H54 UNL     1      -0.223  -4.373  -0.717  1.00  0.00           H  
HETATM  109  H55 UNL     1       8.765   4.771  -1.006  1.00  0.00           H  
HETATM  110  H56 UNL     1      10.179   4.326  -1.961  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   52   62
CONECT    6    7   63
CONECT    7    8    8    9
CONECT    9   10   14   64
CONECT   10   11   65   66
CONECT   11   12   13   67
CONECT   12   68   69   70
CONECT   13   71   72   73
CONECT   14   15   74
CONECT   15   16   16   17
CONECT   17   18   75   76
CONECT   18   19   77   78
CONECT   19   20   79
CONECT   20   21   21   22
CONECT   22   23   49   80
CONECT   23   24   81
CONECT   24   25   25   26
CONECT   26   27   34   82
CONECT   27   28   83   84
CONECT   28   29   29   33
CONECT   29   30   85
CONECT   30   31   31   86
CONECT   31   32   87
CONECT   32   33   33   88
CONECT   33   89
CONECT   34   35   90
CONECT   35   36   36   37
CONECT   37   38   40   91
CONECT   38   39   92   93
CONECT   39   94
CONECT   40   41   95
CONECT   41   42   42   43
CONECT   43   44   45   96
CONECT   44   97   98
CONECT   45   46   99  100
CONECT   46   47   47   48
CONECT   48  101
CONECT   49   50   51  102
CONECT   50  103  104  105
CONECT   51  106  107  108
CONECT   52   53   54   54
CONECT   53  109  110
END
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SMILES for HMDB0244469 ([Bala8]-Neurokinin A(4-10))

CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(O)=O)C(C)C)C(N)=O
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INCHI for HMDB0244469 ([Bala8]-Neurokinin A(4-10))

InChI=1S/C35H56N8O10S/c1-19(2)15-24(32(50)40-23(30(37)48)12-14-54-5)39-27(45)11-13-38-35(53)29(20(3)4)43-33(51)25(16-21-9-7-6-8-10-21)41-34(52)26(18-44)42-31(49)22(36)17-28(46)47/h6-10,19-20,22-26,29,44H,11-18,36H2,1-5H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
8-beta-Ala-neurokinin a (4-10)HMDB
BAla-nka (4-10)HMDB
(BetaAla(8))nka(4-10)HMDB
Chemical FormulaC35H56N8O10S
Average Molecular Weight780.94
Monoisotopic Molecular Weight780.384011209
IUPAC Name3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid
Traditional Name3-amino-3-({1-[(1-{[1-({2-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(O)=O)C(C)C)C(N)=O
InChI Identifier
InChI=1S/C35H56N8O10S/c1-19(2)15-24(32(50)40-23(30(37)48)12-14-54-5)39-27(45)11-13-38-35(53)29(20(3)4)43-33(51)25(16-21-9-7-6-8-10-21)41-34(52)26(18-44)42-31(49)22(36)17-28(46)47/h6-10,19-20,22-26,29,44H,11-18,36H2,1-5H3,(H2,37,48)(H,38,53)(H,39,45)(H,40,50)(H,41,52)(H,42,49)(H,43,51)(H,46,47)
InChI KeyCKNPSJOMUQBPLA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Beta amino acid or derivatives
  • Amphetamine or derivatives
  • Monocyclic benzene moiety
  • Benzenoid
  • Amino acid or derivatives
  • Amino acid
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Thioether
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Organosulfur compound
  • Primary alcohol
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.4ALOGPS
logP-4.4ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area301.24 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity198.27 m³·mol⁻¹ChemAxon
Polarizability81.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+276.49230932474
DeepCCS[M-H]-274.66730932474
DeepCCS[M-2H]-307.9130932474
DeepCCS[M+Na]+282.09830932474
AllCCS[M+H]+279.432859911
AllCCS[M+H-H2O]+279.532859911
AllCCS[M+NH4]+279.332859911
AllCCS[M+Na]+279.232859911
AllCCS[M-H]-245.532859911
AllCCS[M+Na-2H]-250.532859911
AllCCS[M+HCOO]-256.232859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
[Bala8]-Neurokinin A(4-10),1TMS,isomer #1CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO[Si](C)(C)C)NC(=O)C(N)CC(=O)O)C(C)C)C(N)=O6050.9Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #1CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO[Si](C)(C)C)NC(=O)C(N)CC(=O)O)C(C)C)C(N)=O5191.4Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #1CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO[Si](C)(C)C)NC(=O)C(N)CC(=O)O)C(C)C)C(N)=O10809.4Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #10CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)C(C)C)C(N)=O5955.6Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #10CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)C(C)C)C(N)=O5207.9Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #10CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)C(C)C)C(N)=O10702.7Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #2CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(C)C)C(N)=O5989.8Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #2CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(C)C)C(N)=O5207.8Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #2CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(C)C)C(N)=O10867.0Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #3CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(C)C)C(N)=O6141.6Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #3CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(C)C)C(N)=O5255.6Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #3CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(C)C)C(N)=O10270.6Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #4CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N[Si](C)(C)C6068.9Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #4CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N[Si](C)(C)C5263.2Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #4CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N[Si](C)(C)C10206.2Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #5CSCCC(C(N)=O)N(C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C5911.9Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #5CSCCC(C(N)=O)N(C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C5206.7Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #5CSCCC(C(N)=O)N(C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C10753.7Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #6CSCCC(NC(=O)C(CC(C)C)N(C(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C)C(N)=O5914.8Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #6CSCCC(NC(=O)C(CC(C)C)N(C(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C)C(N)=O5195.1Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #6CSCCC(NC(=O)C(CC(C)C)N(C(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C)C(N)=O10888.6Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #7CSCCC(NC(=O)C(CC(C)C)NC(=O)CCN(C(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C)C(N)=O6005.3Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #7CSCCC(NC(=O)C(CC(C)C)NC(=O)CCN(C(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C)C(N)=O5204.8Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #7CSCCC(NC(=O)C(CC(C)C)NC(=O)CCN(C(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C)C(N)=O10845.2Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #8CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)C(N)=O5962.8Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #8CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)C(N)=O5180.7Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #8CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)C(N)=O10808.4Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #9CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)C(C)C)C(N)=O5949.7Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #9CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)C(C)C)C(N)=O5194.8Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TMS,isomer #9CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)C(C)C)C(N)=O10833.6Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #1CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O)C(C)C)C(N)=O6257.2Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #1CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O)C(C)C)C(N)=O5340.1Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #1CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO[Si](C)(C)C(C)(C)C)NC(=O)C(N)CC(=O)O)C(C)C)C(N)=O10610.9Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #10CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O6195.7Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #10CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O5332.0Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #10CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O10465.9Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #2CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O6238.2Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #2CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O5341.5Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #2CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O10614.7Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #3CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O6317.9Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #3CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O5394.2Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #3CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O10043.2Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #4CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N[Si](C)(C)C(C)(C)C6282.9Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #4CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N[Si](C)(C)C(C)(C)C5393.7Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #4CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)N[Si](C)(C)C(C)(C)C9961.3Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #5CSCCC(C(N)=O)N(C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C6171.8Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #5CSCCC(C(N)=O)N(C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C5333.9Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #5CSCCC(C(N)=O)N(C(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C10509.1Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #6CSCCC(NC(=O)C(CC(C)C)N(C(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(N)=O6171.1Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #6CSCCC(NC(=O)C(CC(C)C)N(C(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(N)=O5319.8Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #6CSCCC(NC(=O)C(CC(C)C)N(C(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(N)=O10625.7Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #7CSCCC(NC(=O)C(CC(C)C)NC(=O)CCN(C(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(N)=O6235.8Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #7CSCCC(NC(=O)C(CC(C)C)NC(=O)CCN(C(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(N)=O5339.9Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #7CSCCC(NC(=O)C(CC(C)C)NC(=O)CCN(C(=O)C(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(C)C)[Si](C)(C)C(C)(C)C)C(N)=O10608.6Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #8CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(N)=O6210.8Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #8CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(N)=O5305.9Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #8CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(N)=O10555.3Standard polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #9CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O6205.6Semi standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #9CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O5319.2Standard non polar33892256
[Bala8]-Neurokinin A(4-10),1TBDMS,isomer #9CSCCC(NC(=O)C(CC(C)C)NC(=O)CCNC(=O)C(NC(=O)C(CC1=CC=CC=C1)N(C(=O)C(CO)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)C(N)=O10571.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Bala8]-Neurokinin A(4-10) 10V, Positive-QTOFsplash10-001i-0001001900-3cf9dfb8028f905ebf792021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Bala8]-Neurokinin A(4-10) 20V, Positive-QTOFsplash10-0a5c-5101209600-fe944d0144e58c1657002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Bala8]-Neurokinin A(4-10) 40V, Positive-QTOFsplash10-03di-9212204000-c5553d0ff751ac8cba262021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Bala8]-Neurokinin A(4-10) 10V, Negative-QTOFsplash10-004i-0000100900-d30beee967128ecc67492021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Bala8]-Neurokinin A(4-10) 20V, Negative-QTOFsplash10-002k-9000002600-c82f99c5a1e5032bce462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - [Bala8]-Neurokinin A(4-10) 40V, Negative-QTOFsplash10-0072-9121101100-96bec0c403aaae1058582021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14704433
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]