Hmdb loader

Showing metabocard for Neuromedin C (HMDB0013020)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:46 UTC
Update Date2021-09-14 15:45:51 UTC
HMDB IDHMDB0013020
Secondary Accession Numbers
  • HMDB13020
Metabolite Identification
Common NameNeuromedin C
DescriptionNeuromedin c is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effect. Neurotensin 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 neuromedin C.
Structure
Data?1582753083
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013020 (Neuromedin C)


  Mrv1652303102016482D          

 79 82  0  0  1  0            999 V2000
   20.4716   -8.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7179   -9.2461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6317  -10.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780  -10.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7918  -11.2226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0381  -11.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9519  -12.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6194  -12.8636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1982  -12.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1120  -13.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7795  -14.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5331  -13.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6932  -14.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5308  -12.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7771  -12.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6909  -13.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1097  -12.0800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1959  -11.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9416  -10.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2771  -10.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0013020 (Neuromedin C)

HMDB0013020
     RDKit          3D
Neuromedin C
152155  0  0  0  0  0  0  0  0999 V2000
  -12.7366   -2.1983    4.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1877   -2.0739    3.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7094   -0.4287    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7703    0.3018    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4138    0.5962    2.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6622    1.2782    1.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482    0.6532    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0169   -0.3834    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7698    1.5439   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6152    1.2917   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1843    2.0601   -2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3003    3.5574   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0255    1.6185   -3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4523    1.0851   -0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520    0.6532    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8767    0.5813    1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900    0.2735    0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8647    0.2489   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -0.6908   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.6267   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8761   -2.2427   -3.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595   -1.7000   -4.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769   -0.7576   -3.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -0.9879    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -1.1532    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -0.1754    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -2.4588    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.4534    1.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -2.1360    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2677    0.7428   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.8790   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    1.0152    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.9065   -0.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1625    1.0245   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -0.1192   -3.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -0.3153   -4.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -1.5388   -4.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.2386   -4.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -3.5247   -4.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -3.9485   -3.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957   -3.0953   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325   -1.7881   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -1.3763   -3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    1.6516   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529    1.0844    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102   -0.1598    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    1.9453    1.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0857    3.0420    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9770    3.9471    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    5.0587    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5093    5.6901    2.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6326    4.9866    2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891    3.9365    1.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447    1.2874    2.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    0.5377    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    0.4524    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7172   -0.1344    2.3618 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6500   -0.5309    3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4665    0.5345    4.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628    1.8028    4.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    0.3647    5.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0816   -1.2681    1.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7189   -1.0484    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9515    0.1280   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842   -2.2514   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5823   -1.7989   -1.8242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -3.1954   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013020 (Neuromedin C)


  Mrv1652303102016482D          

 79 82  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0013020

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1

> <INCHI_KEY>
RWBLWXCGQLZKLK-FHOLMIEWSA-N

> <FORMULA>
C50H73N17O11S

> <MOLECULAR_WEIGHT>
1120.287

> <EXACT_MASS>
1119.539616953

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
112.79649326068994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]butanediamide

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-5.794173791333335

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.884860108284546

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.500157301037667

> <JCHEM_PKA_STRONGEST_BASIC>
7.903145094157249

> <JCHEM_POLAR_SURFACE_AREA>
447.24999999999983

> <JCHEM_REFRACTIVITY>
287.45270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]succinamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013020 (Neuromedin C)

HMDB0013020
     RDKit          3D
Neuromedin C
152155  0  0  0  0  0  0  0  0999 V2000
  -12.7366   -2.1983    4.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1877   -2.0739    3.0669 S   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7094   -0.4287    2.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7703    0.3018    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4138    0.5962    2.2847 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6622    1.2782    1.2219 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4482    0.6532    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0169   -0.3834    1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7698    1.5439   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6152    1.2917   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1843    2.0601   -2.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3003    3.5574   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0255    1.6185   -3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4523    1.0851   -0.5012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5520    0.6532    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8767    0.5813    1.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900    0.2735    0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8647    0.2489   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5881   -0.6908   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5278   -1.6267   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8761   -2.2427   -3.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595   -1.7000   -4.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769   -0.7576   -3.5217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8052   -0.9879    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086   -1.1532    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -0.1754    0.8940 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5307   -2.4534    1.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -2.1360    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144   -1.8368   -0.4213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -2.1207    0.6844 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2681   -0.8884    0.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -0.5531   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5660   -1.3356    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444    0.7877   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8927    1.3428   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    0.7428   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    0.8790   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    1.0152    0.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073    0.9065   -0.9011 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1625    1.0245   -2.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7948   -0.1192   -3.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -0.3153   -4.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -1.5388   -4.6900 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -2.2386   -4.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3557   -3.5247   -4.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -3.9485   -3.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957   -3.0953   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5325   -1.7881   -2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4615   -1.3763   -3.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    1.6516   -0.0055 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6529    1.0844    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8102   -0.1598    0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4901    1.9453    1.6871 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0857    3.0420    0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9770    3.9471    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    5.0587    2.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5093    5.6901    2.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6326    4.9866    2.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891    3.9365    1.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5447    1.2874    2.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5628    0.5377    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    0.4524    0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7172   -0.1344    2.3618 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6500   -0.5309    3.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4665    0.5345    4.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0628    1.8028    4.5771 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7819    0.3647    5.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0816   -1.2681    1.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7189   -1.0484    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9515    0.1280   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0842   -2.2514   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5823   -1.7989   -1.8242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -3.1954   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325   -2.8717   -1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -4.5695    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4254    1.5915    3.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0125    1.4469    4.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8350    2.7107    3.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9229   -2.9938    4.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8486   -2.5161    3.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4579   -1.2965    4.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6783   -0.5139    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9855    0.1947    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5825   -0.3667    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2315    1.2073    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9130   -0.3235    2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9917    2.1725    0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7797    2.5444    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7045    1.4407   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5310    0.1850   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1035    1.8415   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2877    3.7350   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4432    4.0073   -2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3128    4.0064   -3.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3851    0.5949   -3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1107    0.4562   -4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2187    3.6227    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    5.3332    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6005    5.2993    2.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9365    3.2182    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667    1.3362    3.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6300    0.5805    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -1.3814    3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6326   -1.0388    4.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695    2.6215    4.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0716    1.9228    4.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538   -2.2467    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593   -2.9423   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9689   -2.7516    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8209   -2.6219   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725   -1.0608   -1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -3.1402   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -1.7514   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4409   -3.2278   -2.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -3.3042   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -5.2500   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -4.9536    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.6755   -0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9437    1.7810    4.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4385    0.9773    5.4058 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  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 40 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 54 61  1  0
 61 62  1  0
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 62 64  1  0
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 64 69  1  0
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  1 80  1  0
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 74144  1  0
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 75146  1  0
 75147  1  0
 76148  1  0
 76149  1  0
 76150  1  0
 78151  1  0
 78152  1  0
M  END
Download

PDB for HMDB0013020 (Neuromedin C)

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      38.214 -16.633   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      36.807 -17.259   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      36.646 -18.791   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.239 -19.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.078 -20.949   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      33.671 -21.575   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      33.510 -23.107   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      34.756 -24.012   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      32.103 -23.733   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.942 -25.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.188 -26.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      34.595 -25.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.027 -27.702   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      30.857 -22.828   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      29.451 -23.454   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      29.290 -24.986   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      28.205 -22.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.366 -21.018   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.773 -20.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.093 -18.885   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      31.624 -18.724   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      32.251 -20.131   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      31.106 -21.161   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      26.798 -23.176   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      25.032 -22.679   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.653 -21.186   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.930 -23.754   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      24.310 -25.246   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      23.207 -26.321   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      23.587 -27.814   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.725 -25.904   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      20.622 -26.979   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      19.139 -26.562   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.760 -25.070   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.037 -27.637   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.555 -27.220   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      18.417 -29.130   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      17.314 -30.205   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.694 -31.697   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.832 -29.788   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.729 -30.863   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.109 -32.355   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.125 -33.540   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      14.947 -34.842   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      16.440 -34.462   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.721 -35.317   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.102 -34.635   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.201 -33.098   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.921 -32.243   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.540 -32.925   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      15.452 -28.295   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      13.970 -27.878   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.867 -28.953   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.590 -26.385   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.692 -25.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.312 -23.818   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.297 -22.633   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      14.474 -21.331   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      12.982 -21.711   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      12.882 -23.248   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      12.107 -25.968   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      11.005 -27.043   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.385 -28.536   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.522 -26.626   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.143 -25.134   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.245 -24.058   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0      11.728 -24.476   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0       9.865 -22.566   0.000  0.00  0.00           O+0
HETATM   69  N   UNK     0       8.420 -27.701   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       6.937 -27.284   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.558 -25.791   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.835 -28.359   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       4.352 -27.942   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      21.345 -24.412   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.447 -23.337   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      19.862 -23.995   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      36.324 -21.854   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      37.731 -21.228   0.000  0.00  0.00           N+0
HETATM   79  O   UNK     0      36.163 -23.386   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   77                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   19   22                                                       
CONECT   24   17   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   74                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   42   45   49                                                  
CONECT   51   40   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   56   59                                                       
CONECT   61   54   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72                                                            
CONECT   74   31   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77    5   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END
Download

3D PDB for HMDB0013020 (Neuromedin C)

COMPND    HMDB0013020
HETATM    1  C1  UNL     1     -12.737  -2.198   4.080  1.00  0.00           C  
HETATM    2  S1  UNL     1     -14.188  -2.074   3.067  1.00  0.00           S  
HETATM    3  C2  UNL     1     -14.709  -0.429   2.620  1.00  0.00           C  
HETATM    4  C3  UNL     1     -13.770   0.302   1.722  1.00  0.00           C  
HETATM    5  C4  UNL     1     -12.414   0.596   2.285  1.00  0.00           C  
HETATM    6  N1  UNL     1     -11.662   1.278   1.222  1.00  0.00           N  
HETATM    7  C5  UNL     1     -10.448   0.653   0.754  1.00  0.00           C  
HETATM    8  O1  UNL     1     -10.017  -0.383   1.139  1.00  0.00           O  
HETATM    9  C6  UNL     1      -9.770   1.544  -0.333  1.00  0.00           C  
HETATM   10  C7  UNL     1     -10.615   1.292  -1.557  1.00  0.00           C  
HETATM   11  C8  UNL     1     -10.184   2.060  -2.740  1.00  0.00           C  
HETATM   12  C9  UNL     1     -10.300   3.557  -2.510  1.00  0.00           C  
HETATM   13  C10 UNL     1     -11.026   1.618  -3.941  1.00  0.00           C  
HETATM   14  N2  UNL     1      -8.452   1.085  -0.501  1.00  0.00           N  
HETATM   15  C11 UNL     1      -7.552   0.653   0.487  1.00  0.00           C  
HETATM   16  O2  UNL     1      -7.877   0.581   1.714  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.190   0.274   0.133  1.00  0.00           C  
HETATM   18  C13 UNL     1      -5.865   0.249  -1.324  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.588  -0.691  -2.176  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.528  -1.627  -1.878  1.00  0.00           C  
HETATM   21  N3  UNL     1      -7.876  -2.243  -3.030  1.00  0.00           N  
HETATM   22  C16 UNL     1      -7.160  -1.700  -4.047  1.00  0.00           C  
HETATM   23  N4  UNL     1      -6.377  -0.758  -3.522  1.00  0.00           N  
HETATM   24  N5  UNL     1      -5.805  -0.988   0.719  1.00  0.00           N  
HETATM   25  C17 UNL     1      -4.409  -1.153   1.072  1.00  0.00           C  
HETATM   26  O3  UNL     1      -3.666  -0.175   0.894  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.974  -2.459   1.593  1.00  0.00           C  
HETATM   28  N6  UNL     1      -2.531  -2.453   1.782  1.00  0.00           N  
HETATM   29  C19 UNL     1      -1.707  -2.136   0.670  1.00  0.00           C  
HETATM   30  O4  UNL     1      -2.314  -1.837  -0.421  1.00  0.00           O  
HETATM   31  C20 UNL     1      -0.247  -2.121   0.684  1.00  0.00           C  
HETATM   32  N7  UNL     1       0.268  -0.888   0.137  1.00  0.00           N  
HETATM   33  C21 UNL     1       1.601  -0.553  -0.087  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.566  -1.336   0.128  1.00  0.00           O  
HETATM   35  C22 UNL     1       1.944   0.788  -0.600  1.00  0.00           C  
HETATM   36  C23 UNL     1       0.893   1.343  -1.475  1.00  0.00           C  
HETATM   37  N8  UNL     1       3.268   0.743  -1.232  1.00  0.00           N  
HETATM   38  C24 UNL     1       4.408   0.879  -0.475  1.00  0.00           C  
HETATM   39  O6  UNL     1       4.298   1.015   0.829  1.00  0.00           O  
HETATM   40  C25 UNL     1       5.807   0.907  -0.901  1.00  0.00           C  
HETATM   41  C26 UNL     1       6.163   1.024  -2.344  1.00  0.00           C  
HETATM   42  C27 UNL     1       5.795  -0.119  -3.204  1.00  0.00           C  
HETATM   43  C28 UNL     1       4.845  -0.315  -4.160  1.00  0.00           C  
HETATM   44  N9  UNL     1       4.892  -1.539  -4.690  1.00  0.00           N  
HETATM   45  C29 UNL     1       5.902  -2.239  -4.099  1.00  0.00           C  
HETATM   46  C30 UNL     1       6.356  -3.525  -4.293  1.00  0.00           C  
HETATM   47  C31 UNL     1       7.435  -3.949  -3.521  1.00  0.00           C  
HETATM   48  C32 UNL     1       7.996  -3.095  -2.617  1.00  0.00           C  
HETATM   49  C33 UNL     1       7.533  -1.788  -2.421  1.00  0.00           C  
HETATM   50  C34 UNL     1       6.461  -1.376  -3.187  1.00  0.00           C  
HETATM   51  N10 UNL     1       6.682   1.652  -0.006  1.00  0.00           N  
HETATM   52  C35 UNL     1       7.653   1.084   0.839  1.00  0.00           C  
HETATM   53  O7  UNL     1       7.810  -0.160   0.864  1.00  0.00           O  
HETATM   54  C36 UNL     1       8.490   1.945   1.687  1.00  0.00           C  
HETATM   55  C37 UNL     1       9.086   3.042   0.761  1.00  0.00           C  
HETATM   56  C38 UNL     1       9.977   3.947   1.517  1.00  0.00           C  
HETATM   57  C39 UNL     1       9.478   5.059   2.222  1.00  0.00           C  
HETATM   58  N11 UNL     1      10.509   5.690   2.792  1.00  0.00           N  
HETATM   59  C40 UNL     1      11.633   4.987   2.447  1.00  0.00           C  
HETATM   60  N12 UNL     1      11.289   3.937   1.678  1.00  0.00           N  
HETATM   61  N13 UNL     1       9.545   1.287   2.404  1.00  0.00           N  
HETATM   62  C41 UNL     1      10.563   0.538   1.767  1.00  0.00           C  
HETATM   63  O8  UNL     1      10.441   0.452   0.484  1.00  0.00           O  
HETATM   64  C42 UNL     1      11.717  -0.134   2.362  1.00  0.00           C  
HETATM   65  C43 UNL     1      11.650  -0.531   3.778  1.00  0.00           C  
HETATM   66  C44 UNL     1      11.467   0.535   4.771  1.00  0.00           C  
HETATM   67  N14 UNL     1      12.063   1.803   4.577  1.00  0.00           N  
HETATM   68  O9  UNL     1      10.782   0.365   5.821  1.00  0.00           O  
HETATM   69  N15 UNL     1      12.082  -1.268   1.521  1.00  0.00           N  
HETATM   70  C45 UNL     1      12.719  -1.048   0.283  1.00  0.00           C  
HETATM   71  O10 UNL     1      12.952   0.128  -0.097  1.00  0.00           O  
HETATM   72  C46 UNL     1      13.084  -2.251  -0.533  1.00  0.00           C  
HETATM   73  N16 UNL     1      13.582  -1.799  -1.824  1.00  0.00           N  
HETATM   74  C47 UNL     1       0.278  -3.195  -0.330  1.00  0.00           C  
HETATM   75  C48 UNL     1      -0.232  -2.872  -1.722  1.00  0.00           C  
HETATM   76  C49 UNL     1      -0.143  -4.570   0.041  1.00  0.00           C  
HETATM   77  C50 UNL     1     -12.425   1.591   3.396  1.00  0.00           C  
HETATM   78  N17 UNL     1     -13.012   1.447   4.657  1.00  0.00           N  
HETATM   79  O11 UNL     1     -11.835   2.711   3.187  1.00  0.00           O  
HETATM   80  H1  UNL     1     -12.923  -2.994   4.859  1.00  0.00           H  
HETATM   81  H2  UNL     1     -11.849  -2.516   3.485  1.00  0.00           H  
HETATM   82  H3  UNL     1     -12.458  -1.296   4.654  1.00  0.00           H  
HETATM   83  H4  UNL     1     -15.678  -0.514   2.051  1.00  0.00           H  
HETATM   84  H5  UNL     1     -14.985   0.195   3.516  1.00  0.00           H  
HETATM   85  H6  UNL     1     -13.582  -0.367   0.827  1.00  0.00           H  
HETATM   86  H7  UNL     1     -14.232   1.207   1.266  1.00  0.00           H  
HETATM   87  H8  UNL     1     -11.913  -0.324   2.584  1.00  0.00           H  
HETATM   88  H9  UNL     1     -11.992   2.173   0.822  1.00  0.00           H  
HETATM   89  H10 UNL     1      -9.780   2.544   0.100  1.00  0.00           H  
HETATM   90  H11 UNL     1     -11.704   1.441  -1.316  1.00  0.00           H  
HETATM   91  H12 UNL     1     -10.531   0.185  -1.791  1.00  0.00           H  
HETATM   92  H13 UNL     1      -9.103   1.841  -2.946  1.00  0.00           H  
HETATM   93  H14 UNL     1     -11.288   3.735  -2.004  1.00  0.00           H  
HETATM   94  H15 UNL     1      -9.443   4.007  -2.000  1.00  0.00           H  
HETATM   95  H16 UNL     1     -10.313   4.006  -3.532  1.00  0.00           H  
HETATM   96  H17 UNL     1     -11.385   0.595  -3.710  1.00  0.00           H  
HETATM   97  H18 UNL     1     -11.889   2.303  -4.001  1.00  0.00           H  
HETATM   98  H19 UNL     1     -10.354   1.649  -4.829  1.00  0.00           H  
HETATM   99  H20 UNL     1      -8.077   1.094  -1.507  1.00  0.00           H  
HETATM  100  H21 UNL     1      -5.498   1.067   0.584  1.00  0.00           H  
HETATM  101  H22 UNL     1      -4.779   0.073  -1.503  1.00  0.00           H  
HETATM  102  H23 UNL     1      -6.027   1.291  -1.706  1.00  0.00           H  
HETATM  103  H24 UNL     1      -7.953  -1.874  -0.921  1.00  0.00           H  
HETATM  104  H25 UNL     1      -7.254  -2.001  -5.072  1.00  0.00           H  
HETATM  105  H26 UNL     1      -5.701  -0.171  -4.086  1.00  0.00           H  
HETATM  106  H27 UNL     1      -6.471  -1.762   0.901  1.00  0.00           H  
HETATM  107  H28 UNL     1      -4.453  -2.587   2.621  1.00  0.00           H  
HETATM  108  H29 UNL     1      -4.286  -3.323   0.965  1.00  0.00           H  
HETATM  109  H30 UNL     1      -2.099  -2.686   2.720  1.00  0.00           H  
HETATM  110  H31 UNL     1       0.204  -2.369   1.640  1.00  0.00           H  
HETATM  111  H32 UNL     1      -0.469  -0.154  -0.093  1.00  0.00           H  
HETATM  112  H33 UNL     1       2.067   1.455   0.343  1.00  0.00           H  
HETATM  113  H34 UNL     1       0.110   0.646  -1.821  1.00  0.00           H  
HETATM  114  H35 UNL     1       1.326   1.764  -2.442  1.00  0.00           H  
HETATM  115  H36 UNL     1       0.329   2.184  -0.972  1.00  0.00           H  
HETATM  116  H37 UNL     1       3.240   0.631  -2.274  1.00  0.00           H  
HETATM  117  H38 UNL     1       6.187  -0.212  -0.642  1.00  0.00           H  
HETATM  118  H39 UNL     1       5.632   1.939  -2.753  1.00  0.00           H  
HETATM  119  H40 UNL     1       7.258   1.213  -2.406  1.00  0.00           H  
HETATM  120  H41 UNL     1       4.111   0.456  -4.468  1.00  0.00           H  
HETATM  121  H42 UNL     1       4.289  -1.963  -5.428  1.00  0.00           H  
HETATM  122  H43 UNL     1       5.937  -4.220  -4.998  1.00  0.00           H  
HETATM  123  H44 UNL     1       7.833  -4.982  -3.638  1.00  0.00           H  
HETATM  124  H45 UNL     1       8.839  -3.393  -1.994  1.00  0.00           H  
HETATM  125  H46 UNL     1       7.973  -1.115  -1.733  1.00  0.00           H  
HETATM  126  H47 UNL     1       6.541   2.691  -0.032  1.00  0.00           H  
HETATM  127  H48 UNL     1       7.881   2.549   2.426  1.00  0.00           H  
HETATM  128  H49 UNL     1       9.553   2.529  -0.093  1.00  0.00           H  
HETATM  129  H50 UNL     1       8.219   3.623   0.389  1.00  0.00           H  
HETATM  130  H51 UNL     1       8.415   5.333   2.278  1.00  0.00           H  
HETATM  131  H52 UNL     1      12.601   5.299   2.781  1.00  0.00           H  
HETATM  132  H53 UNL     1      11.936   3.218   1.257  1.00  0.00           H  
HETATM  133  H54 UNL     1       9.567   1.336   3.463  1.00  0.00           H  
HETATM  134  H55 UNL     1      12.630   0.580   2.227  1.00  0.00           H  
HETATM  135  H56 UNL     1      10.912  -1.381   3.965  1.00  0.00           H  
HETATM  136  H57 UNL     1      12.633  -1.039   4.065  1.00  0.00           H  
HETATM  137  H58 UNL     1      11.569   2.622   4.125  1.00  0.00           H  
HETATM  138  H59 UNL     1      13.072   1.923   4.919  1.00  0.00           H  
HETATM  139  H60 UNL     1      11.854  -2.247   1.853  1.00  0.00           H  
HETATM  140  H61 UNL     1      12.259  -2.942  -0.550  1.00  0.00           H  
HETATM  141  H62 UNL     1      13.969  -2.752   0.000  1.00  0.00           H  
HETATM  142  H63 UNL     1      13.821  -2.622  -2.399  1.00  0.00           H  
HETATM  143  H64 UNL     1      14.273  -1.061  -1.729  1.00  0.00           H  
HETATM  144  H65 UNL     1       1.360  -3.140  -0.294  1.00  0.00           H  
HETATM  145  H66 UNL     1      -0.395  -1.751  -1.823  1.00  0.00           H  
HETATM  146  H67 UNL     1       0.441  -3.228  -2.521  1.00  0.00           H  
HETATM  147  H68 UNL     1      -1.233  -3.304  -1.937  1.00  0.00           H  
HETATM  148  H69 UNL     1       0.291  -5.250  -0.753  1.00  0.00           H  
HETATM  149  H70 UNL     1       0.234  -4.954   1.002  1.00  0.00           H  
HETATM  150  H71 UNL     1      -1.240  -4.676  -0.100  1.00  0.00           H  
HETATM  151  H72 UNL     1     -13.944   1.781   4.928  1.00  0.00           H  
HETATM  152  H73 UNL     1     -12.438   0.977   5.406  1.00  0.00           H  
CONECT    1    2   80   81   82
CONECT    2    3
CONECT    3    4   83   84
CONECT    4    5   85   86
CONECT    5    6   77   87
CONECT    6    7   88
CONECT    7    8    8    9
CONECT    9   10   14   89
CONECT   10   11   90   91
CONECT   11   12   13   92
CONECT   12   93   94   95
CONECT   13   96   97   98
CONECT   14   15   99
CONECT   15   16   16   17
CONECT   17   18   24  100
CONECT   18   19  101  102
CONECT   19   20   20   23
CONECT   20   21  103
CONECT   21   22   22
CONECT   22   23  104
CONECT   23  105
CONECT   24   25  106
CONECT   25   26   26   27
CONECT   27   28  107  108
CONECT   28   29  109
CONECT   29   30   30   31
CONECT   31   32   74  110
CONECT   32   33  111
CONECT   33   34   34   35
CONECT   35   36   37  112
CONECT   36  113  114  115
CONECT   37   38  116
CONECT   38   39   39   40
CONECT   40   41   51  117
CONECT   41   42  118  119
CONECT   42   43   43   50
CONECT   43   44  120
CONECT   44   45  121
CONECT   45   46   46   50
CONECT   46   47  122
CONECT   47   48   48  123
CONECT   48   49  124
CONECT   49   50   50  125
CONECT   51   52  126
CONECT   52   53   53   54
CONECT   54   55   61  127
CONECT   55   56  128  129
CONECT   56   57   57   60
CONECT   57   58  130
CONECT   58   59   59
CONECT   59   60  131
CONECT   60  132
CONECT   61   62  133
CONECT   62   63   63   64
CONECT   64   65   69  134
CONECT   65   66  135  136
CONECT   66   67   68   68
CONECT   67  137  138
CONECT   69   70  139
CONECT   70   71   71   72
CONECT   72   73  140  141
CONECT   73  142  143
CONECT   74   75   76  144
CONECT   75  145  146  147
CONECT   76  148  149  150
CONECT   77   78   79   79
CONECT   78  151  152
END
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SMILES for HMDB0013020 (Neuromedin C)

CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O
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INCHI for HMDB0013020 (Neuromedin C)

InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
NMCHMDB
GRP (18-27)MeSH, HMDB
Canine gastrin-releasing peptide 10MeSH, HMDB
Gastrin releasing peptide 10MeSH, HMDB
GRP-10MeSH, HMDB
Bombesin decapeptideMeSH, HMDB
Gly-asn-his-TRP-ala-val-gly-his-leu-met-NH2MeSH, HMDB
NMC PeptideMeSH, HMDB
Gastrin releasing peptide (18-27)MeSH, HMDB
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidateGenerator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidateGenerator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-methylpropyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]butanediimidic acidGenerator
Neuromedin CMeSH
Chemical FormulaC50H73N17O11S
Average Molecular Weight1120.287
Monoisotopic Molecular Weight1119.539616953
IUPAC Name(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]butanediamide
Traditional Name(2R)-2-(2-aminoacetamido)-N-[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-[({[(1S)-1-[(1-{[(1R)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]succinamide
CAS Registry Number81608-30-2
SMILES
CSCC[C@@H](NC(=O)C(CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](CC(N)=O)NC(=O)CN)C(C)C)C(N)=O
InChI Identifier
InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)/t27-,33+,34?,35+,36-,37-,38+,42+/m0/s1
InChI KeyRWBLWXCGQLZKLK-FHOLMIEWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Histidine or derivatives
  • Leucine or derivatives
  • Asparagine or derivatives
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Valine or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Benzenoid
  • Fatty acyl
  • Fatty amide
  • Substituted pyrrole
  • N-acyl-amine
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Pyrrole
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Dialkylthioether
  • Carboxylic acid derivative
  • Sulfenyl compound
  • Thioether
  • Organic nitrogen compound
  • Amine
  • Organosulfur compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Primary amine
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.019 g/LALOGPS
logP0.17ALOGPS
logP-5.8ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)11.5ChemAxon
pKa (Strongest Basic)7.9ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count15ChemAxon
Polar Surface Area447.25 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity287.45 m³·mol⁻¹ChemAxon
Polarizability112.8 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+317.28630932474
DeepCCS[M-H]-315.63330932474
DeepCCS[M-2H]-349.66830932474
DeepCCS[M+Na]+323.44330932474
AllCCS[M+H]+332.432859911
AllCCS[M+H-H2O]+333.232859911
AllCCS[M+NH4]+331.732859911
AllCCS[M+Na]+331.532859911
AllCCS[M-H]-286.732859911
AllCCS[M+Na-2H]-292.132859911
AllCCS[M+HCOO]-298.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.87 minutes32390414
Predicted by Siyang on May 30, 202214.9273 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.7 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid392.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2232.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid128.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid187.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid159.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid138.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid438.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid502.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1257.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1016.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid555.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1661.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid348.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid352.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate266.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA922.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water119.2 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 10V, Positive-QTOFsplash10-0f7x-6921237000-1c6ef9aad67106f77def2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 20V, Positive-QTOFsplash10-0016-9520131000-f0b04f769d012e3b8d6e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 40V, Positive-QTOFsplash10-001c-7930123000-80bd0eadf16a1d23ff7a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 10V, Negative-QTOFsplash10-00kk-9400001001-61504f08135f7b942f4c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 20V, Negative-QTOFsplash10-0002-9100000001-265cab6d89ef346c855f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 40V, Negative-QTOFsplash10-0002-9000001011-4e4363692473c92620b02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 10V, Negative-QTOFsplash10-014i-4900001003-6aca7d6c85d12b0237832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 20V, Negative-QTOFsplash10-0002-9000100001-b2c7fbb21ba57e398a752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 40V, Negative-QTOFsplash10-0007-9100000001-dbcf46b14107e6b7df6d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 10V, Positive-QTOFsplash10-00di-2900000000-31a7533193c9adad44e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 20V, Positive-QTOFsplash10-0006-9100000004-e68483238692f5f632722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin C 40V, Positive-QTOFsplash10-03dl-9200010036-a316fa50e5d0a5b98af72021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H 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 IDFDB029248
KNApSAcK IDNot Available
Chemspider ID35032561
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481581
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 ReferencesNot Available