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Showing metabocard for Hemorphin-7 (HMDB0253085)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 11:16:08 UTC
Update Date2021-09-26 23:06:05 UTC
HMDB IDHMDB0253085
Secondary Accession NumbersNone
Metabolite Identification
Common NameHemorphin-7
Description2-({2-[(2-{[2-({2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-3-phenylpropanoic acid 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. 2-({2-[(2-{[2-({2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-3-phenylpropanoic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hemorphin-7 is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hemorphin-7 is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253085 (Hemorphin-7)


  Mrv1533004241503392D          

 72 76  0  0  0  0            999 V2000
    7.1044   -1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -1.1707    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 HMDB0253085 (Hemorphin-7)

HMDB0253085
     RDKit          3D
Hemorphin-7
136140  0  0  0  0  0  0  0  0999 V2000
   -1.1145   -3.8243   -4.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -3.6039   -3.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -4.6457   -2.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.2626   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -2.0720   -1.9474 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.0964   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -0.2978   -3.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -1.0430   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1268    0.2536   -3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.9757   -3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4387    1.0962    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3100    2.2019    0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    3.2199    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7058    5.7154    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0687    7.9678    2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    7.5282    2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0253085 (Hemorphin-7)


  Mrv1533004241503392D          

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M  END
> <DATABASE_ID>
HMDB0253085

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H64N12O11/c1-27(62)41(46(69)57-36(19-20-40(51)64)43(66)56-35(13-7-21-54-49(52)53)42(65)59-38(48(71)72)24-28-9-3-2-4-10-28)60-44(67)37(25-30-26-55-34-12-6-5-11-32(30)34)58-45(68)39-14-8-22-61(39)47(70)33(50)23-29-15-17-31(63)18-16-29/h2-6,9-12,15-18,26-27,33,35-39,41,55,62-63H,7-8,13-14,19-25,50H2,1H3,(H2,51,64)(H,56,66)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,71,72)(H4,52,53,54)

> <INCHI_KEY>
PAJVBIPSWDYNHN-UHFFFAOYSA-N

> <FORMULA>
C49H64N12O11

> <MOLECULAR_WEIGHT>
997.124

> <EXACT_MASS>
996.481750929

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
101.71758216878767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido}-4-carbamoylbutanamido)-5-carbamimidamidopentanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.26

> <JCHEM_LOGP>
-3.247926382315202

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.50729433112197

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.494201892759045

> <JCHEM_PKA_STRONGEST_BASIC>
11.549611206772953

> <JCHEM_POLAR_SURFACE_AREA>
390.36999999999995

> <JCHEM_REFRACTIVITY>
270.8961000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-{2-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido}-4-carbamoylbutanamido)-5-carbamimidamidopentanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253085 (Hemorphin-7)

HMDB0253085
     RDKit          3D
Hemorphin-7
136140  0  0  0  0  0  0  0  0999 V2000
   -1.1145   -3.8243   -4.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871   -3.6039   -3.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -4.6457   -2.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0854   -2.2626   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1453   -2.0720   -1.9474 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381   -1.0964   -2.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -0.2978   -3.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -1.0430   -1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -0.6080    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -0.5413    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    0.5250    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5234    0.0994    2.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052   -1.2592    2.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -2.2011    3.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721   -3.5593    3.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7519   -3.9252    2.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617   -3.0405    1.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -1.6831    1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022   -0.0433   -1.7888 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909   -0.3581   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525   -1.4379   -1.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    0.6697   -2.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1268    0.2536   -3.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506   -0.9757   -3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   -0.6524   -1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9363    0.5912   -1.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    1.5427   -0.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6736    1.2352   -0.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358    2.8075   -0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6167    3.0635   -0.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0239    3.0725    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    3.1289    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1184    2.1179    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4345    2.2838    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0548    3.5058    2.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3726    3.7028    3.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3362    4.5476    2.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    4.3659    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -2.0796   -1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8887   -1.4384   -0.6475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -2.5030   -1.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -2.3987   -1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -2.6325    0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -3.9687    0.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6902   -4.5578    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -5.9245    0.0179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -3.9948    0.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3453   -1.1493   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.2845   -2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6446   -1.0137   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4047    0.1734   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267   -0.1249   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7761   -0.8330   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5312   -2.2004   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7956   -2.7207    0.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8563   -4.0015    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7035   -4.1810    1.8476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0512   -5.0841    0.5177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    1.0962    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7483    0.9056    1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3100    2.2019    0.0955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4734    3.2199    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5374    4.5249    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    5.7154    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9669    6.1838    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1566    7.3313    2.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0687    7.9678    2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    7.5282    2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6308    6.4026    1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448    2.9075    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4585    1.9495    1.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1679    3.7543    2.9027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900   -4.2243   -5.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -2.8956   -4.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689   -4.5899   -4.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603   -3.6460   -3.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -4.6688   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.4789   -3.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -2.7234   -1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8215   -2.0014   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    0.4340   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -1.2077    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417    1.5599    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    0.6295    2.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -1.8743    3.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096   -4.2519    3.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550   -4.9863    2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2644   -3.2835    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9877    0.8694   -2.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1918    1.6367   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7778    1.0694   -3.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    0.0467   -4.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -1.0620   -4.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2954   -1.8476   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -1.4506   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -0.5568   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5892    3.6011   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5634    3.8808   -1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9745    3.3068    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    3.9992    1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5441    2.1860    1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6513    1.1587    2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.4598    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1254    3.5290    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7957    5.5229    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277    5.2027    1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -2.9904   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -3.2174   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6250   -1.8530    0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0408   -3.9861    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1764    3.9391    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
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 54122  1  0
 55123  1  0
 57124  1  0
 58125  1  0
 58126  1  0
 61127  1  0
 62128  1  0
 63129  1  0
 63130  1  0
 65131  1  0
 66132  1  0
 67133  1  0
 68134  1  0
 69135  1  0
 72136  1  0
M  END
Download

PDB for HMDB0253085 (Hemorphin-7)

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      13.262  -2.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.727  -2.185   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.069  -0.793   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.850  -3.451   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.315  -3.325   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.657  -1.932   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.534  -0.666   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.122  -1.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.465  -0.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.930  -0.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.925  -1.454   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.505  -0.859   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.631   0.676   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.576   1.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.018   3.272   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.517   3.626   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.573   2.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.130   1.030   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.245  -3.071   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.903  -4.464   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.438  -4.590   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.026  -5.730   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.535  -7.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.310  -8.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.044  -7.239   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.487  -5.764   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.554  -4.539   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.148  -3.118   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.026  -4.734   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.431  -6.155   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.093  -3.509   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.434  -3.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.029  -5.125   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.557  -5.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.490  -4.095   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.017  -4.290   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.895  -2.674   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.367  -2.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.508  -4.844   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.631  -6.109   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      13.042  -4.970   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      13.700  -6.363   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.823  -7.628   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.481  -9.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.604 -10.287   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.069 -10.160   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      13.262 -11.679   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      15.235  -6.489   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.112  -5.223   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      15.893  -7.882   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      17.427  -8.008   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.304  -6.742   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.839  -6.869   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.716  -5.603   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      22.251  -5.730   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      23.128  -4.464   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      22.470  -3.071   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      24.663  -4.590   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      18.085  -9.401   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      17.208 -10.667   0.000  0.00  0.00           O+0
HETATM   61  N   UNK     0      19.620  -9.527   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      20.278 -10.920   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.813 -11.046   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      22.470 -12.439   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.005 -12.565   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      24.663 -13.958   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.786 -15.224   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.251 -15.097   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      21.593 -13.705   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      19.401 -12.186   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      20.059 -13.578   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.866 -12.059   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   13                                                  
CONECT   19    8   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39    4   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   51   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   70                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
CONECT   70   62   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END
Download

3D PDB for HMDB0253085 (Hemorphin-7)

COMPND    HMDB0253085
HETATM    1  C1  UNL     1      -1.115  -3.824  -4.432  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.087  -3.604  -3.372  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.101  -4.646  -2.457  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.085  -2.263  -2.711  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.145  -2.072  -1.947  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.138  -1.096  -2.202  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.989  -0.298  -3.164  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.345  -1.043  -1.321  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.800  -0.608   0.044  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.889  -0.541   1.041  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.610   0.525   1.531  1.00  0.00           C  
HETATM   12  N2  UNL     1       5.523   0.099   2.415  1.00  0.00           N  
HETATM   13  C9  UNL     1       5.405  -1.259   2.508  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.077  -2.201   3.257  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.772  -3.559   3.192  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.752  -3.925   2.329  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.062  -3.041   1.572  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.400  -1.683   1.667  1.00  0.00           C  
HETATM   19  N3  UNL     1       4.302  -0.043  -1.789  1.00  0.00           N  
HETATM   20  C15 UNL     1       5.691  -0.358  -1.701  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.052  -1.438  -1.237  1.00  0.00           O  
HETATM   22  C16 UNL     1       6.675   0.670  -2.181  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.127   0.254  -3.615  1.00  0.00           C  
HETATM   24  C18 UNL     1       7.951  -0.976  -3.279  1.00  0.00           C  
HETATM   25  C19 UNL     1       8.549  -0.652  -1.919  1.00  0.00           C  
HETATM   26  N4  UNL     1       7.936   0.591  -1.520  1.00  0.00           N  
HETATM   27  C20 UNL     1       8.495   1.543  -0.647  1.00  0.00           C  
HETATM   28  O4  UNL     1       9.674   1.235  -0.202  1.00  0.00           O  
HETATM   29  C21 UNL     1       7.936   2.808  -0.182  1.00  0.00           C  
HETATM   30  N5  UNL     1       6.617   3.063  -0.700  1.00  0.00           N  
HETATM   31  C22 UNL     1       8.024   3.072   1.285  1.00  0.00           C  
HETATM   32  C23 UNL     1       9.404   3.129   1.771  1.00  0.00           C  
HETATM   33  C24 UNL     1      10.118   2.118   2.333  1.00  0.00           C  
HETATM   34  C25 UNL     1      11.435   2.284   2.765  1.00  0.00           C  
HETATM   35  C26 UNL     1      12.055   3.506   2.626  1.00  0.00           C  
HETATM   36  O5  UNL     1      13.373   3.703   3.054  1.00  0.00           O  
HETATM   37  C27 UNL     1      11.336   4.548   2.051  1.00  0.00           C  
HETATM   38  C28 UNL     1      10.043   4.366   1.635  1.00  0.00           C  
HETATM   39  C29 UNL     1      -1.242  -2.080  -1.741  1.00  0.00           C  
HETATM   40  O6  UNL     1      -0.889  -1.438  -0.648  1.00  0.00           O  
HETATM   41  N6  UNL     1      -2.495  -2.503  -1.925  1.00  0.00           N  
HETATM   42  C30 UNL     1      -3.603  -2.399  -1.024  1.00  0.00           C  
HETATM   43  C31 UNL     1      -3.373  -2.632   0.419  1.00  0.00           C  
HETATM   44  C32 UNL     1      -2.944  -3.969   0.830  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.690  -4.558   0.503  1.00  0.00           C  
HETATM   46  N7  UNL     1      -1.600  -5.924   0.018  1.00  0.00           N  
HETATM   47  O7  UNL     1      -0.548  -3.995   0.601  1.00  0.00           O  
HETATM   48  C34 UNL     1      -4.345  -1.149  -1.319  1.00  0.00           C  
HETATM   49  O8  UNL     1      -3.850  -0.284  -2.068  1.00  0.00           O  
HETATM   50  N8  UNL     1      -5.645  -1.014  -0.706  1.00  0.00           N  
HETATM   51  C35 UNL     1      -6.405   0.173  -0.985  1.00  0.00           C  
HETATM   52  C36 UNL     1      -7.727  -0.125  -1.544  1.00  0.00           C  
HETATM   53  C37 UNL     1      -8.776  -0.833  -0.823  1.00  0.00           C  
HETATM   54  C38 UNL     1      -8.531  -2.200  -0.279  1.00  0.00           C  
HETATM   55  N9  UNL     1      -9.796  -2.721   0.308  1.00  0.00           N  
HETATM   56  C39 UNL     1      -9.856  -4.001   0.898  1.00  0.00           C  
HETATM   57  N10 UNL     1     -10.703  -4.181   1.848  1.00  0.00           N  
HETATM   58  N11 UNL     1      -9.051  -5.084   0.518  1.00  0.00           N  
HETATM   59  C40 UNL     1      -6.439   1.096   0.196  1.00  0.00           C  
HETATM   60  O9  UNL     1      -5.748   0.906   1.203  1.00  0.00           O  
HETATM   61  N12 UNL     1      -7.310   2.202   0.096  1.00  0.00           N  
HETATM   62  C41 UNL     1      -7.473   3.220   1.133  1.00  0.00           C  
HETATM   63  C42 UNL     1      -7.537   4.525   0.426  1.00  0.00           C  
HETATM   64  C43 UNL     1      -7.706   5.715   1.249  1.00  0.00           C  
HETATM   65  C44 UNL     1      -8.967   6.184   1.519  1.00  0.00           C  
HETATM   66  C45 UNL     1      -9.157   7.331   2.310  1.00  0.00           C  
HETATM   67  C46 UNL     1      -8.069   7.968   2.799  1.00  0.00           C  
HETATM   68  C47 UNL     1      -6.786   7.528   2.548  1.00  0.00           C  
HETATM   69  C48 UNL     1      -6.631   6.403   1.771  1.00  0.00           C  
HETATM   70  C49 UNL     1      -8.745   2.907   1.843  1.00  0.00           C  
HETATM   71  O10 UNL     1      -9.458   1.949   1.564  1.00  0.00           O  
HETATM   72  O11 UNL     1      -9.168   3.754   2.903  1.00  0.00           O  
HETATM   73  H1  UNL     1      -0.590  -4.224  -5.363  1.00  0.00           H  
HETATM   74  H2  UNL     1      -1.595  -2.896  -4.820  1.00  0.00           H  
HETATM   75  H3  UNL     1      -1.869  -4.590  -4.173  1.00  0.00           H  
HETATM   76  H4  UNL     1       0.960  -3.646  -3.883  1.00  0.00           H  
HETATM   77  H5  UNL     1       0.702  -4.669  -1.892  1.00  0.00           H  
HETATM   78  H6  UNL     1      -0.112  -1.479  -3.489  1.00  0.00           H  
HETATM   79  H7  UNL     1       1.290  -2.723  -1.151  1.00  0.00           H  
HETATM   80  H8  UNL     1       3.821  -2.001  -1.286  1.00  0.00           H  
HETATM   81  H9  UNL     1       2.454   0.434  -0.116  1.00  0.00           H  
HETATM   82  H10 UNL     1       1.926  -1.208   0.342  1.00  0.00           H  
HETATM   83  H11 UNL     1       4.442   1.560   1.228  1.00  0.00           H  
HETATM   84  H12 UNL     1       6.223   0.629   2.969  1.00  0.00           H  
HETATM   85  H13 UNL     1       6.874  -1.874   3.921  1.00  0.00           H  
HETATM   86  H14 UNL     1       6.310  -4.252   3.789  1.00  0.00           H  
HETATM   87  H15 UNL     1       4.455  -4.986   2.219  1.00  0.00           H  
HETATM   88  H16 UNL     1       3.264  -3.284   0.894  1.00  0.00           H  
HETATM   89  H17 UNL     1       3.988   0.869  -2.181  1.00  0.00           H  
HETATM   90  H18 UNL     1       6.192   1.637  -2.240  1.00  0.00           H  
HETATM   91  H19 UNL     1       7.778   1.069  -3.949  1.00  0.00           H  
HETATM   92  H20 UNL     1       6.283   0.047  -4.259  1.00  0.00           H  
HETATM   93  H21 UNL     1       8.725  -1.062  -4.061  1.00  0.00           H  
HETATM   94  H22 UNL     1       7.295  -1.848  -3.205  1.00  0.00           H  
HETATM   95  H23 UNL     1       8.411  -1.451  -1.178  1.00  0.00           H  
HETATM   96  H24 UNL     1       9.647  -0.557  -2.076  1.00  0.00           H  
HETATM   97  H25 UNL     1       8.589   3.601  -0.709  1.00  0.00           H  
HETATM   98  H26 UNL     1       6.563   3.881  -1.344  1.00  0.00           H  
HETATM   99  H27 UNL     1       5.975   3.307   0.112  1.00  0.00           H  
HETATM  100  H28 UNL     1       7.450   3.999   1.504  1.00  0.00           H  
HETATM  101  H29 UNL     1       7.544   2.186   1.791  1.00  0.00           H  
HETATM  102  H30 UNL     1       9.651   1.159   2.470  1.00  0.00           H  
HETATM  103  H31 UNL     1      11.985   1.460   3.216  1.00  0.00           H  
HETATM  104  H32 UNL     1      14.125   3.529   2.391  1.00  0.00           H  
HETATM  105  H33 UNL     1      11.796   5.523   1.929  1.00  0.00           H  
HETATM  106  H34 UNL     1       9.528   5.203   1.208  1.00  0.00           H  
HETATM  107  H35 UNL     1      -2.809  -2.990  -2.858  1.00  0.00           H  
HETATM  108  H36 UNL     1      -4.386  -3.217  -1.297  1.00  0.00           H  
HETATM  109  H37 UNL     1      -4.357  -2.408   0.957  1.00  0.00           H  
HETATM  110  H38 UNL     1      -2.625  -1.853   0.816  1.00  0.00           H  
HETATM  111  H39 UNL     1      -3.792  -4.697   0.581  1.00  0.00           H  
HETATM  112  H40 UNL     1      -3.041  -3.986   1.997  1.00  0.00           H  
HETATM  113  H41 UNL     1      -1.871  -6.209  -0.927  1.00  0.00           H  
HETATM  114  H42 UNL     1      -1.230  -6.653   0.674  1.00  0.00           H  
HETATM  115  H43 UNL     1      -5.932  -1.773  -0.109  1.00  0.00           H  
HETATM  116  H44 UNL     1      -5.848   0.761  -1.796  1.00  0.00           H  
HETATM  117  H45 UNL     1      -8.146   0.815  -2.049  1.00  0.00           H  
HETATM  118  H46 UNL     1      -7.533  -0.759  -2.503  1.00  0.00           H  
HETATM  119  H47 UNL     1      -9.628  -0.991  -1.589  1.00  0.00           H  
HETATM  120  H48 UNL     1      -9.310  -0.195  -0.057  1.00  0.00           H  
HETATM  121  H49 UNL     1      -8.085  -2.919  -0.971  1.00  0.00           H  
HETATM  122  H50 UNL     1      -7.896  -2.093   0.659  1.00  0.00           H  
HETATM  123  H51 UNL     1     -10.623  -2.106   0.255  1.00  0.00           H  
HETATM  124  H52 UNL     1     -10.844  -5.063   2.352  1.00  0.00           H  
HETATM  125  H53 UNL     1      -9.505  -5.978   0.201  1.00  0.00           H  
HETATM  126  H54 UNL     1      -8.016  -5.000   0.551  1.00  0.00           H  
HETATM  127  H55 UNL     1      -7.892   2.334  -0.753  1.00  0.00           H  
HETATM  128  H56 UNL     1      -6.606   3.079   1.816  1.00  0.00           H  
HETATM  129  H57 UNL     1      -6.715   4.637  -0.333  1.00  0.00           H  
HETATM  130  H58 UNL     1      -8.465   4.463  -0.235  1.00  0.00           H  
HETATM  131  H59 UNL     1      -9.863   5.711   1.151  1.00  0.00           H  
HETATM  132  H60 UNL     1     -10.178   7.660   2.497  1.00  0.00           H  
HETATM  133  H61 UNL     1      -8.162   8.864   3.421  1.00  0.00           H  
HETATM  134  H62 UNL     1      -5.942   8.086   2.970  1.00  0.00           H  
HETATM  135  H63 UNL     1      -5.652   6.044   1.565  1.00  0.00           H  
HETATM  136  H64 UNL     1     -10.176   3.939   2.926  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3    4   76
CONECT    3   77
CONECT    4    5   39   78
CONECT    5    6   79
CONECT    6    7    7    8
CONECT    8    9   19   80
CONECT    9   10   81   82
CONECT   10   11   11   18
CONECT   11   12   83
CONECT   12   13   84
CONECT   13   14   14   18
CONECT   14   15   85
CONECT   15   16   16   86
CONECT   16   17   87
CONECT   17   18   18   88
CONECT   19   20   89
CONECT   20   21   21   22
CONECT   22   23   26   90
CONECT   23   24   91   92
CONECT   24   25   93   94
CONECT   25   26   95   96
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   31   97
CONECT   30   98   99
CONECT   31   32  100  101
CONECT   32   33   33   38
CONECT   33   34  102
CONECT   34   35   35  103
CONECT   35   36   37
CONECT   36  104
CONECT   37   38   38  105
CONECT   38  106
CONECT   39   40   40   41
CONECT   41   42  107
CONECT   42   43   48  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45   46   47   47
CONECT   46  113  114
CONECT   48   49   49   50
CONECT   50   51  115
CONECT   51   52   59  116
CONECT   52   53  117  118
CONECT   53   54  119  120
CONECT   54   55  121  122
CONECT   55   56  123
CONECT   56   57   57   58
CONECT   57  124
CONECT   58  125  126
CONECT   59   60   60   61
CONECT   61   62  127
CONECT   62   63   70  128
CONECT   63   64  129  130
CONECT   64   65   65   69
CONECT   65   66  131
CONECT   66   67   67  132
CONECT   67   68  133
CONECT   68   69   69  134
CONECT   69  135
CONECT   70   71   71   72
CONECT   72  136
END
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SMILES for HMDB0253085 (Hemorphin-7)

CC(O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=CC=C1)C(O)=O
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INCHI for HMDB0253085 (Hemorphin-7)

InChI=1S/C49H64N12O11/c1-27(62)41(46(69)57-36(19-20-40(51)64)43(66)56-35(13-7-21-54-49(52)53)42(65)59-38(48(71)72)24-28-9-3-2-4-10-28)60-44(67)37(25-30-26-55-34-12-6-5-11-32(30)34)58-45(68)39-14-8-22-61(39)47(70)33(50)23-29-15-17-31(63)18-16-29/h2-6,9-12,15-18,26-27,33,35-39,41,55,62-63H,7-8,13-14,19-25,50H2,1H3,(H2,51,64)(H,56,66)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,71,72)(H4,52,53,54)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-({2-[(2-{[2-({2-[({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1,3-dihydroxybutylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-5-carbamimidamido-1-hydroxypentylidene}amino)-3-phenylpropanoateGenerator
Chemical FormulaC49H64N12O11
Average Molecular Weight997.124
Monoisotopic Molecular Weight996.481750929
IUPAC Name2-[2-(2-{2-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido}-4-carbamoylbutanamido)-5-carbamimidamidopentanamido]-3-phenylpropanoic acid
Traditional Name2-[2-(2-{2-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido}-4-carbamoylbutanamido)-5-carbamimidamidopentanamido]-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(O)C(NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C1CCCN1C(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C49H64N12O11/c1-27(62)41(46(69)57-36(19-20-40(51)64)43(66)56-35(13-7-21-54-49(52)53)42(65)59-38(48(71)72)24-28-9-3-2-4-10-28)60-44(67)37(25-30-26-55-34-12-6-5-11-32(30)34)58-45(68)39-14-8-22-61(39)47(70)33(50)23-29-15-17-31(63)18-16-29/h2-6,9-12,15-18,26-27,33,35-39,41,55,62-63H,7-8,13-14,19-25,50H2,1H3,(H2,51,64)(H,56,66)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,71,72)(H4,52,53,54)
InChI KeyPAJVBIPSWDYNHN-UHFFFAOYSA-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
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Triptan
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Aralkylamine
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Substituted pyrrole
  • N-acyl-amine
  • Fatty acyl
  • Fatty amide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrrole
  • Pyrrolidine
  • Primary carboxylic acid amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Organoheterocyclic compound
  • Azacycle
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Organic oxide
  • Alcohol
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.3ALOGPS
logP-3.2ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)11.55ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area390.37 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity270.9 m³·mol⁻¹ChemAxon
Polarizability101.72 ųChemAxon
Number of Rings5ChemAxon
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]-330.27530932474
DeepCCS[M+Na]+304.29630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemorphin-7 10V, Positive-QTOFsplash10-0012-0710510009-a1330829ac51194cfe8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemorphin-7 20V, Positive-QTOFsplash10-053j-0920600003-08d651301ceccc4359df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemorphin-7 40V, Positive-QTOFsplash10-0pi0-3910000000-cb7b7c4dcb9c40f34d192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemorphin-7 10V, Negative-QTOFsplash10-0002-0000100019-7b0d6cc1e5c38d801a9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemorphin-7 20V, Negative-QTOFsplash10-00kb-1010930145-66517cc116a37c1f22a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hemorphin-7 40V, Negative-QTOFsplash10-0lnc-3931113120-318adb45b44220e0d5e22021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21932613
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]