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Showing metabocard for Neurotensin 11-13 (HMDB0013024)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:51 UTC
Update Date2021-09-14 15:44:19 UTC
HMDB IDHMDB0013024
Secondary Accession Numbers
  • HMDB13024
Metabolite Identification
Common NameNeurotensin 11-13
DescriptionNeurotensin is a 13 amino acid neuropeptide that is implicated in the regulation of luteinizing hormone and prolactin release and has significant interaction with the dopaminergic system. Neurotensin was first isolated from extracts of bovine hypothalamus based on its ability to cause a visible vasodilation in the exposed cutaneous regions of anesthetized rats. This structure shows the 11-13 fragment of neurotensin.
Structure
Data?1582753084
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013024 (Neurotensin 11-13)


  Mrv1652303102016482D          

 29 29  0  0  1  0            999 V2000
   14.1116  -13.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6297  -14.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326  -14.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5176  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8507  -15.5863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5536  -16.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385  -16.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205  -15.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4415  -17.2532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6264  -17.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596  -17.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -17.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717  -16.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867  -16.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4048  -17.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2199  -17.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1078  -18.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2927  -18.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6658  -15.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1838  -16.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628  -14.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779  -14.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2959  -15.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1110  -15.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6291  -15.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4081  -14.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0749  -13.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8900  -13.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569  -13.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
Download

3D MOL for HMDB0013024 (Neurotensin 11-13)

HMDB0013024
     RDKit          3D
Neurotensin 11-13
 62 62  0  0  0  0  0  0  0  0999 V2000
   -2.5862   -3.4575    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -2.3725    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -1.9513    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -3.1998    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -0.9460   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0653   -0.5686    0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -0.8520   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -1.4395   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -0.4745   -0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5965    0.1969    0.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.3486   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    0.7268   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.1077   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    0.2603   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    1.4318   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618    1.7462    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    2.2792    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209    1.8920   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.2535   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.2511    0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.4175   -0.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    1.6470   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3856    1.4757    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    0.4664   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    0.4112    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    0.9768   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    2.3400   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.8539   -2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    3.5250   -1.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -3.4647    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -4.4272    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -3.2874    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -1.5497    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.6809   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.5057    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.8950    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -3.6995   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -3.0075    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -1.4214   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.0856    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -1.3822   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.3897    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    1.1198    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.2600   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.2353   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -1.0425   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -0.4047   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292    2.5983    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    3.2075    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    2.5499   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -0.3346   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    2.3267    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    2.4902    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    1.2250    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.5398   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010   -0.1699    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992   -0.1193    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    1.4253    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266    0.4158   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    0.7761   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    2.0381   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    4.0790   -1.1303 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 18 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  9 41  1  1
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 29 62  1  0
M  END
Download

3D SDF for HMDB0013024 (Neurotensin 11-13)


  Mrv1652303102016482D          

 29 29  0  0  1  0            999 V2000
   14.1116  -13.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6297  -14.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326  -14.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5176  -15.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8507  -15.5863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5536  -16.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385  -16.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2205  -15.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4415  -17.2532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6264  -17.3808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596  -17.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7746  -17.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0717  -16.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8867  -16.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4048  -17.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2199  -17.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1078  -18.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2927  -18.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6658  -15.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1838  -16.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9628  -14.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7779  -14.5614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2959  -15.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1110  -15.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6291  -15.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4081  -14.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0749  -13.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8900  -13.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569  -13.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013024

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13?,16-,17-,18+/m1/s1

> <INCHI_KEY>
HVPPEXXUDXAPOM-WOFBESPQSA-N

> <FORMULA>
C21H33N3O5

> <MOLECULAR_WEIGHT>
407.5038

> <EXACT_MASS>
407.242021181

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.12134829390311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.025354498721439786

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510974572269077

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8875299564633004

> <JCHEM_PKA_STRONGEST_BASIC>
7.727099491215695

> <JCHEM_POLAR_SURFACE_AREA>
141.75000000000003

> <JCHEM_REFRACTIVITY>
108.96219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013024 (Neurotensin 11-13)

HMDB0013024
     RDKit          3D
Neurotensin 11-13
 62 62  0  0  0  0  0  0  0  0999 V2000
   -2.5862   -3.4575    1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -2.3725    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -1.9513    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -3.1998    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112   -0.9460   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0653   -0.5686    0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -0.8520   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409   -1.4395   -1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -0.4745   -0.3066 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5965    0.1969    0.9516 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410    0.3486   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    0.7268   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5491   -0.1077   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8291    0.2603   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    1.4318   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618    1.7462    0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    2.2792    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7209    1.8920   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    0.2535   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.2511    0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    0.4175   -0.7159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009    1.6470   -0.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3856    1.4757    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4016    0.4664   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5421    0.4112    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0589    0.9768   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531    2.3400   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    1.8539   -2.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    3.5250   -1.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -3.4647    1.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -4.4272    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572   -3.2874    2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -1.5497    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -2.6809   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.5057    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -3.8950    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -3.6995   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1285   -3.0075    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923   -1.4214   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -0.0856    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022   -1.3822   -0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -0.3897    1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028    1.1198    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.2600   -1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.2353   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3950   -1.0425   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6587   -0.4047   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292    2.5983    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679    3.2075    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8986    2.5499   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -0.3346   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    2.3267    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    2.4902    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239    1.2250    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -0.5398   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010   -0.1699    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0992   -0.1193    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7912    1.4253    1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0266    0.4158   -1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4079    0.7761   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3292    2.0381   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4627    4.0790   -1.1303 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  2  0
 27 29  1  0
 18 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  6
  6 40  1  0
  9 41  1  1
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 13 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 21 51  1  0
 22 52  1  1
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 29 62  1  0
M  END
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PDB for HMDB0013024 (Neurotensin 11-13)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      26.342 -25.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.309 -26.459   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.754 -27.896   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.233 -28.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.721 -29.094   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      27.167 -30.531   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      25.645 -30.769   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      24.678 -29.571   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.091 -32.206   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      23.569 -32.444   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      26.058 -33.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.579 -33.166   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.134 -31.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.655 -31.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.622 -32.690   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.144 -32.452   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      30.068 -34.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.546 -34.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.243 -28.856   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      30.210 -30.055   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      29.797 -27.419   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      31.319 -27.181   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.286 -28.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.807 -28.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.774 -29.340   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      34.362 -26.705   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.873 -25.745   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      33.395 -25.506   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      30.906 -24.546   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   12   17                                                       
CONECT   19    5   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END
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3D PDB for HMDB0013024 (Neurotensin 11-13)

COMPND    HMDB0013024
HETATM    1  C1  UNL     1      -2.586  -3.458   1.421  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.184  -2.372   0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.796  -1.951   0.751  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.080  -3.200   0.655  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.311  -0.946  -0.319  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.065  -0.569   0.092  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.170  -0.852  -0.724  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.041  -1.440  -1.844  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.536  -0.474  -0.307  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.597   0.197   0.952  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.141   0.349  -1.434  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.507   0.727  -1.028  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.549  -0.108  -1.348  1.00  0.00           C  
HETATM   14  C11 UNL     1       7.829   0.260  -0.961  1.00  0.00           C  
HETATM   15  C12 UNL     1       8.051   1.432  -0.273  1.00  0.00           C  
HETATM   16  O2  UNL     1       9.362   1.746   0.088  1.00  0.00           O  
HETATM   17  C13 UNL     1       7.004   2.279   0.053  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.721   1.892  -0.345  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.146   0.253  -0.201  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.654   1.251   0.421  1.00  0.00           O  
HETATM   21  N3  UNL     1      -2.447   0.418  -0.716  1.00  0.00           N  
HETATM   22  C16 UNL     1      -3.201   1.647  -0.540  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.386   1.476   0.341  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.402   0.466  -0.112  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.542   0.411   0.928  1.00  0.00           C  
HETATM   26  C20 UNL     1      -6.059   0.977  -1.394  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.453   2.340  -1.800  1.00  0.00           C  
HETATM   28  O4  UNL     1      -3.013   1.854  -2.900  1.00  0.00           O  
HETATM   29  O5  UNL     1      -4.153   3.525  -1.914  1.00  0.00           O  
HETATM   30  H1  UNL     1      -3.663  -3.465   1.618  1.00  0.00           H  
HETATM   31  H2  UNL     1      -2.244  -4.427   0.987  1.00  0.00           H  
HETATM   32  H3  UNL     1      -2.057  -3.287   2.381  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.935  -1.550   0.640  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.339  -2.681  -0.624  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.678  -1.506   1.732  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.313  -3.895   1.427  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.029  -3.699  -0.321  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.129  -3.008   0.892  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.292  -1.421  -1.302  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.221  -0.086   0.998  1.00  0.00           H  
HETATM   41  H12 UNL     1       4.202  -1.382  -0.219  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.120  -0.390   1.671  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.103   1.120   0.946  1.00  0.00           H  
HETATM   44  H15 UNL     1       3.518   1.260  -1.637  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.206  -0.235  -2.367  1.00  0.00           H  
HETATM   46  H17 UNL     1       6.395  -1.043  -1.893  1.00  0.00           H  
HETATM   47  H18 UNL     1       8.659  -0.405  -1.216  1.00  0.00           H  
HETATM   48  H19 UNL     1       9.529   2.598   0.590  1.00  0.00           H  
HETATM   49  H20 UNL     1       7.168   3.208   0.596  1.00  0.00           H  
HETATM   50  H21 UNL     1       4.899   2.550  -0.094  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.936  -0.335  -1.276  1.00  0.00           H  
HETATM   52  H23 UNL     1      -2.478   2.327   0.032  1.00  0.00           H  
HETATM   53  H24 UNL     1      -4.880   2.490   0.427  1.00  0.00           H  
HETATM   54  H25 UNL     1      -4.124   1.225   1.390  1.00  0.00           H  
HETATM   55  H26 UNL     1      -4.982  -0.540  -0.226  1.00  0.00           H  
HETATM   56  H27 UNL     1      -7.401  -0.170   0.551  1.00  0.00           H  
HETATM   57  H28 UNL     1      -6.099  -0.119   1.800  1.00  0.00           H  
HETATM   58  H29 UNL     1      -6.791   1.425   1.244  1.00  0.00           H  
HETATM   59  H30 UNL     1      -7.027   0.416  -1.455  1.00  0.00           H  
HETATM   60  H31 UNL     1      -5.408   0.776  -2.240  1.00  0.00           H  
HETATM   61  H32 UNL     1      -6.329   2.038  -1.237  1.00  0.00           H  
HETATM   62  H33 UNL     1      -4.463   4.079  -1.130  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4    5   35
CONECT    4   36   37   38
CONECT    5    6   19   39
CONECT    6    7   40
CONECT    7    8    8    9
CONECT    9   10   11   41
CONECT   10   42   43
CONECT   11   12   44   45
CONECT   12   13   13   18
CONECT   13   14   46
CONECT   14   15   15   47
CONECT   15   16   17
CONECT   16   48
CONECT   17   18   18   49
CONECT   18   50
CONECT   19   20   20   21
CONECT   21   22   51
CONECT   22   23   27   52
CONECT   23   24   53   54
CONECT   24   25   26   55
CONECT   25   56   57   58
CONECT   26   59   60   61
CONECT   27   28   28   29
CONECT   29   62
END
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SMILES for HMDB0013024 (Neurotensin 11-13)

CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O
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INCHI for HMDB0013024 (Neurotensin 11-13)

InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13?,16-,17-,18+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Neurotensin (11-13)HMDB
Neurotensin fragment 11-13HMDB
Tyr-ile-leuHMDB
(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-4-methylpentanoateGenerator
Chemical FormulaC21H33N3O5
Average Molecular Weight407.5038
Monoisotopic Molecular Weight407.242021181
IUPAC Name(2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
Traditional Name(2R)-2-[(2S)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O
InChI Identifier
InChI=1S/C21H33N3O5/c1-5-13(4)18(20(27)23-17(21(28)29)10-12(2)3)24-19(26)16(22)11-14-6-8-15(25)9-7-14/h6-9,12-13,16-18,25H,5,10-11,22H2,1-4H3,(H,23,27)(H,24,26)(H,28,29)/t13?,16-,17-,18+/m1/s1
InChI KeyHVPPEXXUDXAPOM-WOFBESPQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Isoleucine or derivatives
  • Proline or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • N-acylpyrrolidine
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • Benzenoid
  • Fatty acyl
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility0.068 g/LALOGPS
logP-0.31ALOGPS
logP0.025ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.89ChemAxon
pKa (Strongest Basic)7.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area141.75 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity108.96 m³·mol⁻¹ChemAxon
Polarizability44.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+197.92731661259
DarkChem[M-H]-195.48631661259
DeepCCS[M+H]+205.42430932474
DeepCCS[M-H]-203.02830932474
DeepCCS[M-2H]-236.05530932474
DeepCCS[M+Na]+211.33630932474
AllCCS[M+H]+201.132859911
AllCCS[M+H-H2O]+199.032859911
AllCCS[M+NH4]+202.932859911
AllCCS[M+Na]+203.532859911
AllCCS[M-H]-195.032859911
AllCCS[M+Na-2H]-196.332859911
AllCCS[M+HCOO]-197.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neurotensin 11-13CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O4256.0Standard polar33892256
Neurotensin 11-13CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O2493.6Standard non polar33892256
Neurotensin 11-13CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(O)=O3326.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Neurotensin 11-13,1TMS,isomer #1CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@H](CC(C)C)C(=O)O3194.9Semi standard non polar33892256
Neurotensin 11-13,1TMS,isomer #2CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3099.0Semi standard non polar33892256
Neurotensin 11-13,1TMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3218.7Semi standard non polar33892256
Neurotensin 11-13,1TMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C3065.3Semi standard non polar33892256
Neurotensin 11-13,1TMS,isomer #5CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3141.3Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #1CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3111.5Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3121.2Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C2983.4Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3197.3Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #3CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C3059.4Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #4CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3132.8Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3114.0Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C2946.8Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #7CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3030.4Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3072.6Semi standard non polar33892256
Neurotensin 11-13,2TMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3252.3Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #1CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3162.9Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #1CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3022.3Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #1CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3959.6Standard polar33892256
Neurotensin 11-13,3TMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3079.4Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3069.7Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4020.7Standard polar33892256
Neurotensin 11-13,3TMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C2969.1Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C3028.0Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C4370.5Standard polar33892256
Neurotensin 11-13,3TMS,isomer #12CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3057.6Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #12CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3125.5Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #12CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C4037.0Standard polar33892256
Neurotensin 11-13,3TMS,isomer #13CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3184.7Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #13CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3164.7Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #13CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C4160.5Standard polar33892256
Neurotensin 11-13,3TMS,isomer #14CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3229.8Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #14CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3177.2Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #14CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C4168.3Standard polar33892256
Neurotensin 11-13,3TMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C3030.9Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C2980.1Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C4224.8Standard polar33892256
Neurotensin 11-13,3TMS,isomer #3CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3092.2Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #3CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2977.7Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #3CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C4423.9Standard polar33892256
Neurotensin 11-13,3TMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3120.5Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3047.8Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3987.2Standard polar33892256
Neurotensin 11-13,3TMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3268.3Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3096.5Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O4101.0Standard polar33892256
Neurotensin 11-13,3TMS,isomer #6CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3149.2Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #6CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3055.4Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #6CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C4013.3Standard polar33892256
Neurotensin 11-13,3TMS,isomer #7CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C3033.3Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #7CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C3015.6Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #7CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C4242.3Standard polar33892256
Neurotensin 11-13,3TMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3030.1Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3075.4Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3961.9Standard polar33892256
Neurotensin 11-13,3TMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3209.2Semi standard non polar33892256
Neurotensin 11-13,3TMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3130.4Standard non polar33892256
Neurotensin 11-13,3TMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C4111.0Standard polar33892256
Neurotensin 11-13,4TMS,isomer #1CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3112.0Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #1CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3099.4Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #1CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3642.8Standard polar33892256
Neurotensin 11-13,4TMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3211.6Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3199.2Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3810.9Standard polar33892256
Neurotensin 11-13,4TMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3212.4Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3250.3Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3866.8Standard polar33892256
Neurotensin 11-13,4TMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3263.6Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3142.7Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C3762.8Standard polar33892256
Neurotensin 11-13,4TMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3146.0Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3100.2Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3693.3Standard polar33892256
Neurotensin 11-13,4TMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C3055.8Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C3064.4Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C4041.7Standard polar33892256
Neurotensin 11-13,4TMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3114.7Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3144.2Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3726.5Standard polar33892256
Neurotensin 11-13,4TMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3253.4Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3165.9Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3804.8Standard polar33892256
Neurotensin 11-13,4TMS,isomer #7CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3283.4Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #7CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3184.8Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #7CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C3823.9Standard polar33892256
Neurotensin 11-13,4TMS,isomer #8CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3058.0Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #8CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3159.4Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #8CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C3688.8Standard polar33892256
Neurotensin 11-13,4TMS,isomer #9CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3193.4Semi standard non polar33892256
Neurotensin 11-13,4TMS,isomer #9CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3192.7Standard non polar33892256
Neurotensin 11-13,4TMS,isomer #9CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3768.2Standard polar33892256
Neurotensin 11-13,5TMS,isomer #1CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3136.4Semi standard non polar33892256
Neurotensin 11-13,5TMS,isomer #1CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3189.1Standard non polar33892256
Neurotensin 11-13,5TMS,isomer #1CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)[Si](C)(C)C3451.6Standard polar33892256
Neurotensin 11-13,5TMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3276.9Semi standard non polar33892256
Neurotensin 11-13,5TMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3223.4Standard non polar33892256
Neurotensin 11-13,5TMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3514.6Standard polar33892256
Neurotensin 11-13,5TMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3275.6Semi standard non polar33892256
Neurotensin 11-13,5TMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3231.2Standard non polar33892256
Neurotensin 11-13,5TMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3548.7Standard polar33892256
Neurotensin 11-13,5TMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3276.5Semi standard non polar33892256
Neurotensin 11-13,5TMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3274.0Standard non polar33892256
Neurotensin 11-13,5TMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3594.8Standard polar33892256
Neurotensin 11-13,5TMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3222.6Semi standard non polar33892256
Neurotensin 11-13,5TMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3282.7Standard non polar33892256
Neurotensin 11-13,5TMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3544.8Standard polar33892256
Neurotensin 11-13,6TMS,isomer #1CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3300.2Semi standard non polar33892256
Neurotensin 11-13,6TMS,isomer #1CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3321.0Standard non polar33892256
Neurotensin 11-13,6TMS,isomer #1CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3381.6Standard polar33892256
Neurotensin 11-13,1TBDMS,isomer #1CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N[C@H](CC(C)C)C(=O)O3449.9Semi standard non polar33892256
Neurotensin 11-13,1TBDMS,isomer #2CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3357.1Semi standard non polar33892256
Neurotensin 11-13,1TBDMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3422.3Semi standard non polar33892256
Neurotensin 11-13,1TBDMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C3332.2Semi standard non polar33892256
Neurotensin 11-13,1TBDMS,isomer #5CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3396.4Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #1CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3608.4Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3575.6Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C3502.0Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3668.9Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #3CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3586.0Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #4CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3646.3Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3568.9Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C3488.2Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #7CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3558.4Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3547.9Semi standard non polar33892256
Neurotensin 11-13,2TBDMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3720.0Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #1CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3823.3Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #1CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3507.2Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #1CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C4107.9Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3732.4Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3557.0Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4124.9Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C3697.5Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C3517.8Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C4407.8Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #12CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3729.3Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #12CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3596.5Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #12CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4156.0Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #13CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3915.7Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #13CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3605.5Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #13CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4210.7Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #14CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3934.6Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #14CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3625.7Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #14CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4208.5Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3790.3Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3453.8Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #2CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4319.2Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #3CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3833.5Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #3CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3478.8Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #3CCC(C)[C@H](NC(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4445.6Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3835.2Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3518.0Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #4CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4128.6Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O4018.4Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O3557.2Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #5CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O4181.0Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #6CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3840.9Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #6CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3537.5Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #6CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4143.8Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #7CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3785.4Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #7CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3502.6Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #7CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4349.5Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3720.4Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3541.3Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #8CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4089.9Standard polar33892256
Neurotensin 11-13,3TBDMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3923.7Semi standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3582.8Standard non polar33892256
Neurotensin 11-13,3TBDMS,isomer #9CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C4166.1Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #1CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4007.5Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #1CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3713.9Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #1CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3916.3Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4128.1Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3799.5Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #10CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3987.7Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4117.1Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3835.7Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #11CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4039.6Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C4211.8Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3748.2Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #2CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C3966.2Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4009.7Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3731.1Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #3CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3944.9Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4000.9Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C3689.8Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #4CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C4215.4Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4007.3Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3761.8Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #5CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3974.1Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4219.6Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3765.8Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #6CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N(C(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4002.4Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #7CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4227.4Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #7CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3789.3Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #7CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@H](CC(C)C)C(=O)O)[Si](C)(C)C(C)(C)C4002.8Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #8CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3906.3Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #8CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3772.1Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #8CCC(C)[C@@H](C(=O)N([C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3951.0Standard polar33892256
Neurotensin 11-13,4TBDMS,isomer #9CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4108.4Semi standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #9CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3779.9Standard non polar33892256
Neurotensin 11-13,4TBDMS,isomer #9CCC(C)[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3968.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neurotensin 11-13 GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-3912000000-dc75daa7f5f0787c69832017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neurotensin 11-13 GC-MS (2 TMS) - 70eV, Positivesplash10-000i-4900100000-7509d817b865220470142017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neurotensin 11-13 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neurotensin 11-13 GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 10V, Positive-QTOFsplash10-06rm-1955400000-f3d52ee6ef274b9485702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 20V, Positive-QTOFsplash10-000i-4920000000-03f1247155187e465e4a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 40V, Positive-QTOFsplash10-000i-5900000000-3346a2f263ca121b4b812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 10V, Negative-QTOFsplash10-0a4i-0125900000-b6e3c35da186cfa880cc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 20V, Negative-QTOFsplash10-08gr-3956100000-a486cf0bcb6fa8e5c1922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 40V, Negative-QTOFsplash10-001i-4920000000-16dd637660d7ff0647092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 10V, Negative-QTOFsplash10-0a59-0940700000-b50b7e35abae7c4b15992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 20V, Negative-QTOFsplash10-01sl-3920000000-0a5a71a4303b0b31e6e72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 40V, Negative-QTOFsplash10-0296-5900000000-353611c61a934bc135d12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 10V, Positive-QTOFsplash10-06rb-1791400000-d350d4a704221b947fca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 20V, Positive-QTOFsplash10-000i-4940000000-0e7b7b53bf836ee962a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neurotensin 11-13 40V, Positive-QTOFsplash10-059i-4900000000-ec326099d9ff20d076922021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029252
KNApSAcK IDNot Available
Chemspider ID30776681
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481585
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDCE2863
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Mathews II, Padmanabhan KP, Tulinksy A, Sadler JE: Structure of a nonadecapeptide of the fifth EGF domain of thrombomodulin complexed with thrombin. Biochemistry. 1994 Nov 22;33(46):13547-52. [PubMed:7947765 ]