Hmdb loader

Showing metabocard for Neuromedin B (HMDB0013018)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:11:44 UTC
Update Date2021-09-14 15:46:17 UTC
HMDB IDHMDB0013018
Secondary Accession Numbers
  • HMDB13018
Metabolite Identification
Common NameNeuromedin B
DescriptionNMB acts by binding to its high affinity cell surface receptor, neuromedin B receptor (NMBR). This receptor is a G protein-coupled receptor with seven transmembrane spanning regions, hence the receptor is also denoted as a 7 transmembrane receptor (7-TMR). Upon binding several intracellular signaling pathways are triggered (see Figure 2). Neuromedin B (NMB) is a bombesin-related peptide in mammals. It was originally purified from pig spinal cord, and later shown to be present in human central nervous system and gastrointestinal tract.
Structure
Data?1582753083
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013018 (Neuromedin B)


  Mrv1652303102016482D          

 80 83  0  0  1  0            999 V2000
   18.5069  -26.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5539  -27.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5290  -20.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043  -22.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157  -18.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9706  -18.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7294  -25.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3954  -24.5837    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 HMDB0013018 (Neuromedin B)

HMDB0013018
     RDKit          3D
Neuromedin B
153156  0  0  0  0  0  0  0  0999 V2000
  -12.6083    6.1446    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0236    5.0068    0.9045 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8710    3.7868    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3884    2.7312    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5021    1.8746    1.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9869    1.2425    0.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4002   -0.0119    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3509   -0.5785    1.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8169   -0.8123   -0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8704   -0.4580   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2945   -0.4342   -2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0305    0.6869   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3554    0.6272   -3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9836   -0.5956   -3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2417   -1.7342   -3.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9255   -1.6780   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4960   -1.2863   -0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3099   -0.3537   -1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   -1.5017   -0.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0955   -2.5516    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7045   -3.8080    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -4.8113   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2851   -2.0671   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -2.0755   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5898   -1.6847   -1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0297   -0.5309   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7147    1.1055   -2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266   -1.7936   -0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -1.0684    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792   -0.1979    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548   -1.3883    0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2677   -2.2577    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -1.6767    2.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -2.6816    4.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390   -0.3879    3.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532   -0.2467    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -0.3376   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7171   -1.4539   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7990   -0.0954 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8259    1.8780    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    3.0354    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2945    4.2049    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0976    2.8871    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5855    0.3559   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3202    0.1034   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6968    0.2967   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0013018 (Neuromedin B)


  Mrv1652303102016482D          

 80 83  0  0  1  0            999 V2000
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    6.7973  -22.2298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0013018

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)[C@@H](C)O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1

> <INCHI_KEY>
YPFNACALNKVZNK-ICQOWDAWSA-N

> <FORMULA>
C52H73N15O12S

> <MOLECULAR_WEIGHT>
1132.294

> <EXACT_MASS>
1131.528383565

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
116.85181629336599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-8.209124759081277

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
-0.6762293081078941

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8065505062397387

> <JCHEM_PKA_STRONGEST_BASIC>
13.118250397336908

> <JCHEM_POLAR_SURFACE_AREA>
440.7799999999999

> <JCHEM_REFRACTIVITY>
312.78440000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013018 (Neuromedin B)

HMDB0013018
     RDKit          3D
Neuromedin B
153156  0  0  0  0  0  0  0  0999 V2000
  -12.6083    6.1446    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0236    5.0068    0.9045 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8710    3.7868    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3884    2.7312    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5021    1.8746    1.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9869    1.2425    0.5456 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4002   -0.0119    0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3509   -0.5785    1.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8169   -0.8123   -0.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8704   -0.4580   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2945   -0.4342   -2.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0305    0.6869   -2.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3554    0.6272   -3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9836   -0.5956   -3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2417   -1.7342   -3.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9255   -1.6780   -2.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4960   -1.2863   -0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2954   -1.0188   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3099   -0.3537   -1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0018   -1.5017   -0.1859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0955   -2.5516    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7045   -3.8080    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -4.8113   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7717   -5.8404   -0.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0156   -5.5361   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9261   -4.2962    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1097   -0.4148    0.0168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.4462    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434   -1.4787    0.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    0.8873    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.8732    1.3045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    0.0727    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225   -0.7540   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.1048    1.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3540   -0.9382    1.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086   -1.0968    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523   -0.2599    1.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -2.4222    0.7326 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2836   -3.3661    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -2.0671   -0.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -2.0755   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -2.4098    0.9944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898   -1.6847   -1.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0297   -0.5309   -1.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7855    0.0658   -3.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -0.2289   -4.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7296    0.5496   -4.9875 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045    1.4129   -4.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540    2.4259   -4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130    3.1446   -3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425    2.8693   -1.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    1.8676   -1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    1.1055   -2.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266   -1.7936   -0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -1.0684    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792   -0.1979    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548   -1.3883    0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2677   -2.2577    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8454   -1.6767    2.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -2.6816    4.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390   -0.3879    3.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9532   -0.2467    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -0.3376   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7171   -1.4539   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    0.7990   -0.0954 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8259    1.8780    0.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    3.0354    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2945    4.2049    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0976    2.8871    1.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5855    0.3559   -0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3202    0.1034   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6968    0.2967   -2.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7045   -0.3537   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1594   -0.5010    0.1602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.5323    1.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9719    1.9815    2.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    1.7263    0.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7063    2.6115    1.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1329    2.6743    0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4509    3.2705    2.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7789    6.2464    2.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5327    5.8692    2.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6866    7.2009    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3444    3.2834    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0625    4.3238    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7836    3.1767    3.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5690    2.0610    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6319    1.0579    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0941    1.8346   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4322   -1.8181   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3501   -1.2047   -2.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4217    0.5242   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5698    1.6577   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9245    1.5210   -3.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0297   -0.6337   -3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7131   -2.7136   -3.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3531   -2.5433   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4563   -1.8168    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -2.1130   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6544   -2.1519    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807   -2.8184    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9089   -4.7628   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4554   -6.7007   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9922    1.1990   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    1.5354    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2229   -1.8085    0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5212   -3.6364    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957   -2.6259   -1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    0.2355   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0563   -0.8724   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449   -1.0077   -4.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261    0.5918   -6.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066    2.6543   -5.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645    3.9592   -3.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3415    3.4580   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275    1.6589   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -2.5435   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012   -2.0387   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769   -2.4318    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8340   -3.2460    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573   -1.4771    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1687   -3.7090    3.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139   -2.6147    4.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1104   -2.4222    4.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347   -0.4539    4.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9914    0.5230    3.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788   -0.3725    2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5630    0.6578    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0546    1.2319   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7101    1.5287    1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001    2.2905    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9410    5.0261    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8334    2.8243    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231    0.2444    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3262    0.4840   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654   -1.2844   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4708    0.3878    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5866   -1.1194    0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    2.2095    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    1.2060    3.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453    2.8830    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9666    2.2751    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    0.8733   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9993    3.1988   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1467    4.0010    2.1905 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  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 43 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  3
 67 69  1  0
 65 70  1  0
 70 71  1  0
 71 72  2  0
 71 73  1  0
 73 74  1  0
 34 75  1  0
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  5 78  1  0
 78 79  2  3
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 16 11  1  0
 26 22  1  0
 53 45  1  0
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  5 88  1  1
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  9 90  1  6
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 10 92  1  0
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 70142  1  0
 73143  1  0
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 74145  1  0
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 75147  1  1
 76148  1  0
 76149  1  0
 76150  1  0
 77151  1  0
 79152  1  0
 80153  1  0
M  END
Download

PDB for HMDB0013018 (Neuromedin B)

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      34.546 -49.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.767 -51.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      27.662 -43.197   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.387 -37.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.195 -41.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.803 -33.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.833 -32.708   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.278 -35.317   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.095 -46.798   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.338 -45.890   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.339 -33.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.785 -35.637   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.686 -46.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.173 -44.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.706 -39.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.212 -40.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.936 -48.812   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.322 -34.813   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.809 -44.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.871 -34.629   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.259 -54.066   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.221 -56.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.744 -42.278   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.300 -31.918   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.299 -39.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.930 -31.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.083 -49.839   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.198 -43.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.535 -38.608   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.815 -34.493   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.272 -43.743   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.395 -33.164   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.521 -44.645   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.764 -43.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.230 -38.246   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.472 -49.293   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.797 -36.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      28.493 -45.731   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.841 -35.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.841 -53.466   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.488 -53.137   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.803 -55.923   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.823 -37.558   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.219 -40.115   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.724 -37.926   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.051 -42.650   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.030 -46.211   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.325 -48.265   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.767 -37.422   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.334 -35.453   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.651 -51.938   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.756 -40.595   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      30.449 -55.594   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      32.906 -53.737   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       8.248 -36.461   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      18.395 -30.673   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      32.284 -42.273   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      21.805 -39.343   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      16.930 -32.688   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      25.883 -45.184   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      27.612 -54.395   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      18.316 -37.238   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      11.261 -37.102   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      30.157 -50.800   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      15.304 -36.597   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      29.641 -46.758   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      25.367 -41.142   0.000  0.00  0.00           N+0
HETATM   68  O   UNK     0      25.998 -38.128   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      31.298 -51.609   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      26.574 -56.852   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      20.853 -36.414   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.693 -39.070   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      23.588 -43.130   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      26.714 -47.718   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      27.862 -48.746   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.243 -38.886   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      15.858 -33.989   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      27.232 -51.339   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      22.440 -42.103   0.000  0.00  0.00           O+0
HETATM   80  S   UNK     0      12.688 -41.496   0.000  0.00  0.00           S+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   80                                                            
CONECT    6    7    8                                                       
CONECT    7    6   11                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11    7   30                                                       
CONECT   12    8   30                                                       
CONECT   13    9   33                                                       
CONECT   14   10   34                                                       
CONECT   15   35   16                                                       
CONECT   16   15   80                                                       
CONECT   17   27   36                                                       
CONECT   18   37   30                                                       
CONECT   19   38   31                                                       
CONECT   20   39   32                                                       
CONECT   21   40   41                                                       
CONECT   22   42   53                                                       
CONECT   23   31   57                                                       
CONECT   24   32   56                                                       
CONECT   25   58   43                                                       
CONECT   26   56   59                                                       
CONECT   27    1    2   17                                                  
CONECT   28    3   60   46                                                  
CONECT   29    4   44   68                                                  
CONECT   30   11   12   18                                                  
CONECT   31   19   23   33                                                  
CONECT   32   20   24   59                                                  
CONECT   33   13   31   34                                                  
CONECT   34   14   33   57                                                  
CONECT   35   15   63   45                                                  
CONECT   36   17   64   48                                                  
CONECT   37   18   65   49                                                  
CONECT   38   19   66   47                                                  
CONECT   39   20   62   50                                                  
CONECT   40   21   51   61                                                  
CONECT   41   21   54   69                                                  
CONECT   42   22   61   70                                                  
CONECT   43   25   71   62                                                  
CONECT   44   29   67   52                                                  
CONECT   45   35   55   72                                                  
CONECT   46   28   73   67                                                  
CONECT   47   38   74   60                                                  
CONECT   48   36   75   66                                                  
CONECT   49   37   76   63                                                  
CONECT   50   39   77   65                                                  
CONECT   51   40   64   78                                                  
CONECT   52   44   79   58                                                  
CONECT   53   22                                                            
CONECT   54   41                                                            
CONECT   55   45                                                            
CONECT   56   24   26                                                       
CONECT   57   23   34                                                       
CONECT   58   25   52                                                       
CONECT   59   26   32                                                       
CONECT   60   28   47                                                       
CONECT   61   40   42                                                       
CONECT   62   39   43                                                       
CONECT   63   35   49                                                       
CONECT   64   36   51                                                       
CONECT   65   37   50                                                       
CONECT   66   38   48                                                       
CONECT   67   44   46                                                       
CONECT   68   29                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   49                                                            
CONECT   77   50                                                            
CONECT   78   51                                                            
CONECT   79   52                                                            
CONECT   80    5   16                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END
Download

3D PDB for HMDB0013018 (Neuromedin B)

COMPND    HMDB0013018
HETATM    1  C1  UNL     1     -12.608   6.145   2.155  1.00  0.00           C  
HETATM    2  S1  UNL     1     -12.024   5.007   0.904  1.00  0.00           S  
HETATM    3  C2  UNL     1     -10.871   3.787   1.475  1.00  0.00           C  
HETATM    4  C3  UNL     1     -11.388   2.731   2.388  1.00  0.00           C  
HETATM    5  C4  UNL     1     -12.502   1.875   1.768  1.00  0.00           C  
HETATM    6  N1  UNL     1     -11.987   1.243   0.546  1.00  0.00           N  
HETATM    7  C5  UNL     1     -11.400  -0.012   0.535  1.00  0.00           C  
HETATM    8  O1  UNL     1     -11.351  -0.579   1.711  1.00  0.00           O  
HETATM    9  C6  UNL     1     -10.817  -0.812  -0.514  1.00  0.00           C  
HETATM   10  C7  UNL     1     -10.870  -0.458  -1.928  1.00  0.00           C  
HETATM   11  C8  UNL     1     -12.294  -0.434  -2.432  1.00  0.00           C  
HETATM   12  C9  UNL     1     -13.031   0.687  -2.652  1.00  0.00           C  
HETATM   13  C10 UNL     1     -14.355   0.627  -3.061  1.00  0.00           C  
HETATM   14  C11 UNL     1     -14.984  -0.596  -3.261  1.00  0.00           C  
HETATM   15  C12 UNL     1     -14.242  -1.734  -3.042  1.00  0.00           C  
HETATM   16  C13 UNL     1     -12.925  -1.678  -2.638  1.00  0.00           C  
HETATM   17  N2  UNL     1      -9.496  -1.286  -0.062  1.00  0.00           N  
HETATM   18  C14 UNL     1      -8.295  -1.019  -0.741  1.00  0.00           C  
HETATM   19  O2  UNL     1      -8.310  -0.354  -1.791  1.00  0.00           O  
HETATM   20  C15 UNL     1      -7.002  -1.502  -0.186  1.00  0.00           C  
HETATM   21  C16 UNL     1      -7.096  -2.552   0.872  1.00  0.00           C  
HETATM   22  C17 UNL     1      -7.704  -3.808   0.396  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.961  -4.811  -0.239  1.00  0.00           C  
HETATM   24  N3  UNL     1      -7.772  -5.840  -0.527  1.00  0.00           N  
HETATM   25  C19 UNL     1      -9.016  -5.536  -0.097  1.00  0.00           C  
HETATM   26  N4  UNL     1      -8.926  -4.296   0.455  1.00  0.00           N  
HETATM   27  N5  UNL     1      -6.110  -0.415   0.017  1.00  0.00           N  
HETATM   28  C20 UNL     1      -4.821  -0.446   0.555  1.00  0.00           C  
HETATM   29  O3  UNL     1      -4.243  -1.479   0.956  1.00  0.00           O  
HETATM   30  C21 UNL     1      -4.135   0.887   0.645  1.00  0.00           C  
HETATM   31  N6  UNL     1      -2.880   0.873   1.305  1.00  0.00           N  
HETATM   32  C22 UNL     1      -1.823   0.073   0.947  1.00  0.00           C  
HETATM   33  O4  UNL     1      -1.923  -0.754  -0.014  1.00  0.00           O  
HETATM   34  C23 UNL     1      -0.520   0.105   1.631  1.00  0.00           C  
HETATM   35  N7  UNL     1       0.354  -0.938   1.232  1.00  0.00           N  
HETATM   36  C24 UNL     1       1.709  -1.097   1.209  1.00  0.00           C  
HETATM   37  O5  UNL     1       2.552  -0.260   1.535  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.308  -2.422   0.733  1.00  0.00           C  
HETATM   39  C26 UNL     1       1.284  -3.366   0.219  1.00  0.00           C  
HETATM   40  N8  UNL     1       3.285  -2.067  -0.247  1.00  0.00           N  
HETATM   41  C27 UNL     1       4.676  -2.076  -0.084  1.00  0.00           C  
HETATM   42  O6  UNL     1       5.188  -2.410   0.994  1.00  0.00           O  
HETATM   43  C28 UNL     1       5.590  -1.685  -1.220  1.00  0.00           C  
HETATM   44  C29 UNL     1       5.030  -0.531  -1.933  1.00  0.00           C  
HETATM   45  C30 UNL     1       5.785   0.066  -3.030  1.00  0.00           C  
HETATM   46  C31 UNL     1       5.847  -0.229  -4.366  1.00  0.00           C  
HETATM   47  N9  UNL     1       6.730   0.550  -4.987  1.00  0.00           N  
HETATM   48  C32 UNL     1       7.305   1.413  -4.094  1.00  0.00           C  
HETATM   49  C33 UNL     1       8.254   2.426  -4.226  1.00  0.00           C  
HETATM   50  C34 UNL     1       8.613   3.145  -3.124  1.00  0.00           C  
HETATM   51  C35 UNL     1       8.042   2.869  -1.909  1.00  0.00           C  
HETATM   52  C36 UNL     1       7.108   1.868  -1.795  1.00  0.00           C  
HETATM   53  C37 UNL     1       6.715   1.105  -2.888  1.00  0.00           C  
HETATM   54  N10 UNL     1       6.927  -1.794  -0.838  1.00  0.00           N  
HETATM   55  C38 UNL     1       7.639  -1.068   0.156  1.00  0.00           C  
HETATM   56  O7  UNL     1       7.079  -0.198   0.824  1.00  0.00           O  
HETATM   57  C39 UNL     1       9.055  -1.388   0.349  1.00  0.00           C  
HETATM   58  C40 UNL     1       9.268  -2.258   1.582  1.00  0.00           C  
HETATM   59  C41 UNL     1       8.845  -1.677   2.867  1.00  0.00           C  
HETATM   60  C42 UNL     1       9.096  -2.682   4.001  1.00  0.00           C  
HETATM   61  C43 UNL     1       9.539  -0.388   3.225  1.00  0.00           C  
HETATM   62  N11 UNL     1       9.953  -0.247   0.355  1.00  0.00           N  
HETATM   63  C44 UNL     1      11.281  -0.338  -0.060  1.00  0.00           C  
HETATM   64  O8  UNL     1      11.717  -1.454  -0.426  1.00  0.00           O  
HETATM   65  C45 UNL     1      12.204   0.799  -0.095  1.00  0.00           C  
HETATM   66  C46 UNL     1      11.826   1.878   0.848  1.00  0.00           C  
HETATM   67  C47 UNL     1      12.744   3.035   0.807  1.00  0.00           C  
HETATM   68  N12 UNL     1      12.295   4.205   0.538  1.00  0.00           N  
HETATM   69  O9  UNL     1      14.098   2.887   1.057  1.00  0.00           O  
HETATM   70  N13 UNL     1      13.586   0.356  -0.019  1.00  0.00           N  
HETATM   71  C48 UNL     1      14.320   0.103  -1.217  1.00  0.00           C  
HETATM   72  O10 UNL     1      13.697   0.297  -2.300  1.00  0.00           O  
HETATM   73  C49 UNL     1      15.704  -0.354  -1.212  1.00  0.00           C  
HETATM   74  N14 UNL     1      16.159  -0.501   0.160  1.00  0.00           N  
HETATM   75  C50 UNL     1       0.016   1.532   1.342  1.00  0.00           C  
HETATM   76  C51 UNL     1       0.972   1.982   2.394  1.00  0.00           C  
HETATM   77  O11 UNL     1       0.329   1.726   0.048  1.00  0.00           O  
HETATM   78  C52 UNL     1     -13.706   2.611   1.459  1.00  0.00           C  
HETATM   79  N15 UNL     1     -14.133   2.674   0.225  1.00  0.00           N  
HETATM   80  O12 UNL     1     -14.451   3.270   2.425  1.00  0.00           O  
HETATM   81  H1  UNL     1     -11.779   6.246   2.922  1.00  0.00           H  
HETATM   82  H2  UNL     1     -13.533   5.869   2.649  1.00  0.00           H  
HETATM   83  H3  UNL     1     -12.687   7.201   1.738  1.00  0.00           H  
HETATM   84  H4  UNL     1     -10.344   3.283   0.635  1.00  0.00           H  
HETATM   85  H5  UNL     1     -10.063   4.324   2.051  1.00  0.00           H  
HETATM   86  H6  UNL     1     -11.784   3.177   3.347  1.00  0.00           H  
HETATM   87  H7  UNL     1     -10.569   2.061   2.663  1.00  0.00           H  
HETATM   88  H8  UNL     1     -12.632   1.058   2.542  1.00  0.00           H  
HETATM   89  H9  UNL     1     -12.094   1.835  -0.297  1.00  0.00           H  
HETATM   90  H10 UNL     1     -11.432  -1.818  -0.497  1.00  0.00           H  
HETATM   91  H11 UNL     1     -10.350  -1.205  -2.571  1.00  0.00           H  
HETATM   92  H12 UNL     1     -10.422   0.524  -2.223  1.00  0.00           H  
HETATM   93  H13 UNL     1     -12.570   1.658  -2.530  1.00  0.00           H  
HETATM   94  H14 UNL     1     -14.924   1.521  -3.234  1.00  0.00           H  
HETATM   95  H15 UNL     1     -16.030  -0.634  -3.575  1.00  0.00           H  
HETATM   96  H16 UNL     1     -14.713  -2.714  -3.203  1.00  0.00           H  
HETATM   97  H17 UNL     1     -12.353  -2.543  -2.461  1.00  0.00           H  
HETATM   98  H18 UNL     1      -9.456  -1.817   0.837  1.00  0.00           H  
HETATM   99  H19 UNL     1      -6.495  -2.113  -1.062  1.00  0.00           H  
HETATM  100  H20 UNL     1      -7.654  -2.152   1.754  1.00  0.00           H  
HETATM  101  H21 UNL     1      -6.081  -2.818   1.273  1.00  0.00           H  
HETATM  102  H22 UNL     1      -5.909  -4.763  -0.461  1.00  0.00           H  
HETATM  103  H23 UNL     1      -7.455  -6.701  -1.008  1.00  0.00           H  
HETATM  104  H24 UNL     1      -9.881  -6.172  -0.177  1.00  0.00           H  
HETATM  105  H25 UNL     1      -6.471   0.551  -0.283  1.00  0.00           H  
HETATM  106  H26 UNL     1      -4.862   1.559   1.174  1.00  0.00           H  
HETATM  107  H27 UNL     1      -3.992   1.199  -0.425  1.00  0.00           H  
HETATM  108  H28 UNL     1      -2.736   1.535   2.135  1.00  0.00           H  
HETATM  109  H29 UNL     1      -0.638   0.133   2.730  1.00  0.00           H  
HETATM  110  H30 UNL     1      -0.223  -1.808   0.851  1.00  0.00           H  
HETATM  111  H31 UNL     1       2.782  -2.854   1.664  1.00  0.00           H  
HETATM  112  H32 UNL     1       1.833  -4.342   0.060  1.00  0.00           H  
HETATM  113  H33 UNL     1       0.879  -3.063  -0.756  1.00  0.00           H  
HETATM  114  H34 UNL     1       0.521  -3.636   0.987  1.00  0.00           H  
HETATM  115  H35 UNL     1       2.880  -1.776  -1.186  1.00  0.00           H  
HETATM  116  H36 UNL     1       5.396  -2.626  -1.923  1.00  0.00           H  
HETATM  117  H37 UNL     1       4.723   0.236  -1.190  1.00  0.00           H  
HETATM  118  H38 UNL     1       4.056  -0.872  -2.398  1.00  0.00           H  
HETATM  119  H39 UNL     1       5.245  -1.008  -4.833  1.00  0.00           H  
HETATM  120  H40 UNL     1       7.026   0.592  -6.002  1.00  0.00           H  
HETATM  121  H41 UNL     1       8.707   2.654  -5.165  1.00  0.00           H  
HETATM  122  H42 UNL     1       9.365   3.959  -3.190  1.00  0.00           H  
HETATM  123  H43 UNL     1       8.341   3.458  -1.056  1.00  0.00           H  
HETATM  124  H44 UNL     1       6.627   1.659  -0.873  1.00  0.00           H  
HETATM  125  H45 UNL     1       7.536  -2.543  -1.364  1.00  0.00           H  
HETATM  126  H46 UNL     1       9.401  -2.039  -0.482  1.00  0.00           H  
HETATM  127  H47 UNL     1      10.377  -2.432   1.590  1.00  0.00           H  
HETATM  128  H48 UNL     1       8.834  -3.246   1.353  1.00  0.00           H  
HETATM  129  H49 UNL     1       7.757  -1.477   2.855  1.00  0.00           H  
HETATM  130  H50 UNL     1       9.169  -3.709   3.666  1.00  0.00           H  
HETATM  131  H51 UNL     1       8.314  -2.615   4.776  1.00  0.00           H  
HETATM  132  H52 UNL     1      10.110  -2.422   4.427  1.00  0.00           H  
HETATM  133  H53 UNL     1       9.935  -0.454   4.282  1.00  0.00           H  
HETATM  134  H54 UNL     1       8.991   0.523   3.028  1.00  0.00           H  
HETATM  135  H55 UNL     1      10.479  -0.372   2.635  1.00  0.00           H  
HETATM  136  H56 UNL     1       9.563   0.658   0.672  1.00  0.00           H  
HETATM  137  H57 UNL     1      12.055   1.232  -1.146  1.00  0.00           H  
HETATM  138  H58 UNL     1      11.710   1.529   1.912  1.00  0.00           H  
HETATM  139  H59 UNL     1      10.800   2.291   0.609  1.00  0.00           H  
HETATM  140  H60 UNL     1      12.941   5.026   0.509  1.00  0.00           H  
HETATM  141  H61 UNL     1      14.833   2.824   0.392  1.00  0.00           H  
HETATM  142  H62 UNL     1      14.023   0.244   0.917  1.00  0.00           H  
HETATM  143  H63 UNL     1      16.326   0.484  -1.636  1.00  0.00           H  
HETATM  144  H64 UNL     1      15.865  -1.284  -1.799  1.00  0.00           H  
HETATM  145  H65 UNL     1      16.471   0.388   0.594  1.00  0.00           H  
HETATM  146  H66 UNL     1      15.587  -1.119   0.742  1.00  0.00           H  
HETATM  147  H67 UNL     1      -0.927   2.210   1.510  1.00  0.00           H  
HETATM  148  H68 UNL     1       1.109   1.206   3.196  1.00  0.00           H  
HETATM  149  H69 UNL     1       0.545   2.883   2.983  1.00  0.00           H  
HETATM  150  H70 UNL     1       1.967   2.275   2.038  1.00  0.00           H  
HETATM  151  H71 UNL     1       0.376   0.873  -0.454  1.00  0.00           H  
HETATM  152  H72 UNL     1     -14.999   3.199  -0.032  1.00  0.00           H  
HETATM  153  H73 UNL     1     -15.147   4.001   2.190  1.00  0.00           H  
CONECT    1    2   81   82   83
CONECT    2    3
CONECT    3    4   84   85
CONECT    4    5   86   87
CONECT    5    6   78   88
CONECT    6    7   89
CONECT    7    8    8    9
CONECT    9   10   17   90
CONECT   10   11   91   92
CONECT   11   12   12   16
CONECT   12   13   93
CONECT   13   14   14   94
CONECT   14   15   95
CONECT   15   16   16   96
CONECT   16   97
CONECT   17   18   98
CONECT   18   19   19   20
CONECT   20   21   27   99
CONECT   21   22  100  101
CONECT   22   23   23   26
CONECT   23   24  102
CONECT   24   25  103
CONECT   25   26   26  104
CONECT   27   28  105
CONECT   28   29   29   30
CONECT   30   31  106  107
CONECT   31   32  108
CONECT   32   33   33   34
CONECT   34   35   75  109
CONECT   35   36  110
CONECT   36   37   37   38
CONECT   38   39   40  111
CONECT   39  112  113  114
CONECT   40   41  115
CONECT   41   42   42   43
CONECT   43   44   54  116
CONECT   44   45  117  118
CONECT   45   46   46   53
CONECT   46   47  119
CONECT   47   48  120
CONECT   48   49   49   53
CONECT   49   50  121
CONECT   50   51   51  122
CONECT   51   52  123
CONECT   52   53   53  124
CONECT   54   55  125
CONECT   55   56   56   57
CONECT   57   58   62  126
CONECT   58   59  127  128
CONECT   59   60   61  129
CONECT   60  130  131  132
CONECT   61  133  134  135
CONECT   62   63  136
CONECT   63   64   64   65
CONECT   65   66   70  137
CONECT   66   67  138  139
CONECT   67   68   68   69
CONECT   68  140
CONECT   69  141
CONECT   70   71  142
CONECT   71   72   72   73
CONECT   73   74  143  144
CONECT   74  145  146
CONECT   75   76   77  147
CONECT   76  148  149  150
CONECT   77  151
CONECT   78   79   79   80
CONECT   79  152
CONECT   80  153
END
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SMILES for HMDB0013018 (Neuromedin B)

CSCC[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)[C@@H](C)O)C(O)=N
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INCHI for HMDB0013018 (Neuromedin B)

InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Gly-asn-leu-TRP-ala-THR-gly-his-phe-met-NH2MeSH
Glycyl-arginyl-leucyl-tryptophyl-alanyl-threonyl-glycyl-histidyl-phenylalanyl-methioninamideMeSH
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulfanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidateGenerator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidateGenerator
(2R)-2-[(2-Amino-1-hydroxyethylidene)amino]-N-[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1S,2R)-2-hydroxy-1-[({[(1S)-1-{[(1R)-1-{[(1S)-1-(C-hydroxycarbonimidoyl)-3-(methylsulphanyl)propyl]-C-hydroxycarbonimidoyl}-2-phenylethyl]-C-hydroxycarbonimidoyl}-2-(1H-imidazol-5-yl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}-2-(1H-indol-3-yl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]butanediimidic acidGenerator
Neuromedin bMeSH
Chemical FormulaC52H73N15O12S
Average Molecular Weight1132.294
Monoisotopic Molecular Weight1131.528383565
IUPAC Name(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid
Traditional Name(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S,3R)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2R)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-hydroxybutanamido]acetamido}-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanimidic acid
CAS Registry Number87096-84-2
SMILES
CSCC[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(O)=N)NC(=O)CN)[C@@H](C)O)C(O)=N
InChI Identifier
InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)/t28-,29-,35+,36+,37-,38-,39+,40-,44+/m1/s1
InChI KeyYPFNACALNKVZNK-ICQOWDAWSA-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
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Triptan
  • Alanine or derivatives
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aralkylamine
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Substituted pyrrole
  • Fatty acyl
  • Benzenoid
  • Pyrrole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Dialkylthioether
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Thioether
  • Azacycle
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Alcohol
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Amine
  • Organooxygen compound
  • Organosulfur compound
  • Primary amine
  • 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 Solubility0.012 g/LALOGPS
logP0.39ALOGPS
logP-8.2ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)13.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area440.78 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity312.78 m³·mol⁻¹ChemAxon
Polarizability116.85 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-2H]-359.12230932474
DeepCCS[M+Na]+332.89730932474
AllCCS[M+H]+335.532859911
AllCCS[M+H-H2O]+336.332859911
AllCCS[M+NH4]+334.832859911
AllCCS[M+Na]+334.532859911
AllCCS[M-H]-264.832859911
AllCCS[M+Na-2H]-270.332859911
AllCCS[M+HCOO]-276.232859911

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, 2022.2.58 minutes32390414
Predicted by Siyang on May 30, 202215.3666 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.14 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid256.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2669.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid137.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid208.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid163.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid450.7 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 Acid519.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1069.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1058.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid686.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1437.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid405.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate221.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA602.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water27.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 10V, Positive-QTOFsplash10-08n9-7920237000-da6c4f78ebfc9ab5eed02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 20V, Positive-QTOFsplash10-06rx-9410132000-2469dd578db8202607de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 40V, Positive-QTOFsplash10-052o-9631123000-4f532b6c9caa4069271c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 10V, Negative-QTOFsplash10-01pk-9400001001-539d33d517831778e9632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 20V, Negative-QTOFsplash10-0002-9100010001-4ebc6f640bf1f436fca12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 40V, Negative-QTOFsplash10-0002-9100001001-cffa904c0adcabff32a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 10V, Positive-QTOFsplash10-001i-3900000000-387a6c951d7b7b1d3b5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 20V, Positive-QTOFsplash10-0006-9000100010-590c45ad1ab41f94d8c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 40V, Positive-QTOFsplash10-03di-9500010001-120c9086c573f8af80242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 10V, Negative-QTOFsplash10-001i-6900011001-b6f6660b62cb99c25b4c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 20V, Negative-QTOFsplash10-052e-9000000000-3bb64b0e27fce00632852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neuromedin B 40V, Negative-QTOFsplash10-0007-9100000001-4210bb774b10511956292021-09-22Wishart 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 IDFDB029246
KNApSAcK IDNot Available
Chemspider ID30776675
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNeuromedin B
METLIN IDNot Available
PubChem Compound53481579
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