Hmdb loader

Showing metabocard for Apelin-13 (HMDB0012894)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:23 UTC
Update Date2021-09-14 15:45:51 UTC
HMDB IDHMDB0012894
Secondary Accession Numbers
  • HMDB12894
Metabolite Identification
Common NameApelin-13
DescriptionApelin also known as APLN is a peptide which in humans is encoded by the APLN gene.[ Apelin is the endogenous ligand for the G-protein-coupled APJ receptor that is expressed at the surface of some cell types.[7] It is widely expressed in various organs such as the heart, lung, kidney, liver, adipose tissue, gastrointestinal tract, brain, adrenal glands, endothelium, and human plasma.
Structure
Data?1582753076
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012894 (Apelin-13)


  Mrv1652303102016462D          

109113  0  0  1  0            999 V2000
   18.1251  -11.9198    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 HMDB0012894 (Apelin-13)

HMDB0012894
     RDKit          3D
Apelin-13
220224  0  0  0  0  0  0  0  0999 V2000
   -2.3127   -5.3337    4.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -4.4994    6.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -4.9430    7.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -4.3520    7.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -4.2639    6.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2115   -3.2956    5.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -2.1687    5.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0012894 (Apelin-13)


  Mrv1652303102016462D          

109113  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0012894

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1

> <INCHI_KEY>
XXCCRHIAIBQDPX-YHQCEEEXSA-N

> <FORMULA>
C69H111N23O16S

> <MOLECULAR_WEIGHT>
1550.829

> <EXACT_MASS>
1549.829985309

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
220

> <JCHEM_AVERAGE_POLARIZABILITY>
161.88759866107935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-10.303692632330986

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
11.926919434800453

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.462125407704565

> <JCHEM_PKA_STRONGEST_BASIC>
11.122385391375682

> <JCHEM_POLAR_SURFACE_AREA>
632.9699999999999

> <JCHEM_REFRACTIVITY>
397.31700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012894 (Apelin-13)

HMDB0012894
     RDKit          3D
Apelin-13
220224  0  0  0  0  0  0  0  0999 V2000
   -2.3127   -5.3337    4.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -4.4994    6.0636 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -4.9430    7.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -4.3520    7.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530   -4.2639    6.2862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2115   -3.2956    5.3314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6009   -2.1687    5.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -1.8437    6.5541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027   -1.2784    4.3143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5914   -2.0149    3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.8685    3.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -0.9253    4.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538   -0.2225    4.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905    1.1521    4.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5679    1.6768    4.8293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.0141    5.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    3.3922    5.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    4.1108    4.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    3.4553    3.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    5.5553    4.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8312    6.0068    5.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    7.4883    5.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    8.3286    5.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682    9.7867    5.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317   10.6449    5.2255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    5.7983    2.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    6.1739    1.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8725    6.3484    1.9991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    6.3649    0.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0842    7.1204    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    6.5689    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    7.2929    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    6.4304    1.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.2237    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    5.3382    0.9929 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039    6.3614   -0.6636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3506    5.7324   -0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    5.1126    0.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122    5.7297   -1.9226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1630    6.8523   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458    8.0501   -1.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    4.4227   -1.8988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    3.2656   -2.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    3.4749   -2.9197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7841    1.9012   -2.5700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9770    1.0112   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9609    1.3817   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9218    0.1561    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    2.4882    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    1.2115   -3.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712   -0.0458   -3.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -0.8566   -2.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457   -0.5589   -4.0308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6966   -1.6609   -4.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -1.2490   -5.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4389   -2.5288   -6.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240   -3.3874   -5.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0006   -3.7249   -4.8386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1214   -3.2680   -5.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1849   -4.5817   -3.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -1.1248   -3.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.3131   -2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0306    0.9233   -3.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.7382   -1.8153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6607   -1.6063   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7883   -2.5487   -0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864   -2.6630   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -1.5854   -2.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -1.2790   -3.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.1780   -4.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -2.0480   -4.8079 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6232   -2.4931   -4.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6989   -1.5912   -3.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5800   -0.6944   -2.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    0.2975   -2.7895 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148    1.5166   -3.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014    2.1037   -3.6296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    2.2660   -2.9431 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.3628   -6.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -1.8895   -7.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892   -3.1162   -7.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -1.0098   -8.5457 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1116   -1.7904   -9.7790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782   -0.2831   -8.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.3525   -8.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349   -0.7582   -8.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -1.4977   -8.9146 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7497    0.4878   -8.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -4.2910    6.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -3.3501    5.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -5.2355    7.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638   -6.3135    7.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -7.3228    8.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -6.3813    8.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -5.2922    7.3055 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8761   -5.5329    5.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1293   -5.4829    5.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -5.8111    4.8102 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -6.0487    3.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3659   -4.9793    2.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122   -5.1672    1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2588   -4.6359    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8587   -4.7962   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -5.5226   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460   -6.0644   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788   -5.8776    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -7.4211    3.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -8.2473    3.7209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1217   -7.9177    1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -5.1746    4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -6.4464    4.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -5.0625    3.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027   -4.7042    8.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220   -6.0845    7.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3758   -3.3255    7.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -4.8976    8.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -5.2888    5.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -3.4688    4.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262   -0.8028    3.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -3.0550    3.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.5833    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -2.7878    3.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -1.4686    2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -0.2249    4.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -1.4174    5.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4454    1.6169    6.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985    1.8450    4.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312    3.8844    6.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021    6.0780    4.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    5.8716    6.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236    5.4633    5.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    7.7641    4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490    7.7054    6.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736    8.1719    6.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    8.1507    4.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   10.0738    6.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   10.0230    4.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914   10.0963    4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   11.5058    4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    5.7125    2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    5.2036    0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769    8.1895    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    7.1850   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    8.3386    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    4.3300    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    4.5326    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    6.9150   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0012894 (Apelin-13)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
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HETATM   76  C   UNK     0      28.954 -17.152   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      28.118 -15.858   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      26.580 -15.935   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      25.745 -14.642   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0      24.207 -14.718   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0      26.447 -13.271   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0      32.865 -18.293   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      33.568 -16.922   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      32.733 -15.628   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      35.106 -16.846   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      36.072 -18.045   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      37.511 -17.496   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      37.435 -15.959   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      35.948 -15.556   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0      35.400 -14.117   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      33.879 -13.872   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      36.372 -12.923   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      37.892 -13.167   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      38.865 -11.973   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      40.385 -12.218   0.000  0.00  0.00           C+0
HETATM   96  N   UNK     0      41.357 -11.024   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0      42.878 -11.269   0.000  0.00  0.00           C+0
HETATM   98  N   UNK     0      43.426 -12.708   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      43.850 -10.074   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      35.824 -11.484   0.000  0.00  0.00           N+0
HETATM  101  C   UNK     0      34.303 -11.239   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      33.331 -12.433   0.000  0.00  0.00           O+0
HETATM  103  C   UNK     0      33.755  -9.800   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      32.235  -9.555   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      31.263 -10.749   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      29.742 -10.504   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      28.770 -11.699   0.000  0.00  0.00           O+0
HETATM  108  N   UNK     0      29.194  -9.065   0.000  0.00  0.00           N+0
HETATM  109  N   UNK     0      34.727  -8.605   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   71                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   17   20                                                       
CONECT   22   15   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   25   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   37   40   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   52   55   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   62   66                                                       
CONECT   68   60   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71    5   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   82                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   74   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   89                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   85   88   90                                                  
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93  100                                                  
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97                                                            
CONECT  100   92  101                                                       
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101  104  109                                                  
CONECT  104  103  105                                                       
CONECT  105  104  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106                                                            
CONECT  109  103                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  226    0
END
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3D PDB for HMDB0012894 (Apelin-13)

COMPND    HMDB0012894
HETATM    1  C1  UNL     1      -2.313  -5.334   4.482  1.00  0.00           C  
HETATM    2  S1  UNL     1      -2.708  -4.499   6.064  1.00  0.00           S  
HETATM    3  C2  UNL     1      -1.581  -4.943   7.337  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.235  -4.352   7.461  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.653  -4.264   6.286  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.211  -3.296   5.331  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.601  -2.169   5.457  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.110  -1.844   6.554  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.903  -1.278   4.314  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.591  -2.015   3.165  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.060  -1.869   3.442  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.155  -0.925   4.637  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.854  -0.223   4.632  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.690   1.152   4.851  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.568   1.677   4.829  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.878   2.014   5.110  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.583   3.392   5.261  1.00  0.00           N  
HETATM   18  C12 UNL     1      -1.969   4.111   4.239  1.00  0.00           C  
HETATM   19  O3  UNL     1      -1.655   3.455   3.171  1.00  0.00           O  
HETATM   20  C13 UNL     1      -1.610   5.555   4.179  1.00  0.00           C  
HETATM   21  C14 UNL     1      -0.831   6.007   5.336  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.493   7.488   5.301  1.00  0.00           C  
HETATM   23  C16 UNL     1      -1.754   8.329   5.278  1.00  0.00           C  
HETATM   24  C17 UNL     1      -1.368   9.787   5.247  1.00  0.00           C  
HETATM   25  N4  UNL     1      -2.532  10.645   5.225  1.00  0.00           N  
HETATM   26  N5  UNL     1      -0.891   5.798   2.914  1.00  0.00           N  
HETATM   27  C18 UNL     1      -1.600   6.174   1.763  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.872   6.348   1.999  1.00  0.00           O  
HETATM   29  C19 UNL     1      -1.109   6.365   0.397  1.00  0.00           C  
HETATM   30  C20 UNL     1       0.084   7.120   0.092  1.00  0.00           C  
HETATM   31  C21 UNL     1       1.354   6.569   0.578  1.00  0.00           C  
HETATM   32  C22 UNL     1       2.565   7.293   0.606  1.00  0.00           C  
HETATM   33  N6  UNL     1       3.485   6.430   1.039  1.00  0.00           N  
HETATM   34  C23 UNL     1       2.937   5.224   1.283  1.00  0.00           C  
HETATM   35  N7  UNL     1       1.634   5.338   0.993  1.00  0.00           N  
HETATM   36  N8  UNL     1      -2.104   6.361  -0.664  1.00  0.00           N  
HETATM   37  C24 UNL     1      -3.351   5.732  -0.694  1.00  0.00           C  
HETATM   38  O5  UNL     1      -3.824   5.113   0.294  1.00  0.00           O  
HETATM   39  C25 UNL     1      -4.212   5.730  -1.923  1.00  0.00           C  
HETATM   40  C26 UNL     1      -5.163   6.852  -1.985  1.00  0.00           C  
HETATM   41  O6  UNL     1      -4.446   8.050  -1.980  1.00  0.00           O  
HETATM   42  N9  UNL     1      -4.921   4.423  -1.899  1.00  0.00           N  
HETATM   43  C27 UNL     1      -4.328   3.266  -2.436  1.00  0.00           C  
HETATM   44  O7  UNL     1      -3.110   3.475  -2.920  1.00  0.00           O  
HETATM   45  C28 UNL     1      -4.784   1.901  -2.570  1.00  0.00           C  
HETATM   46  C29 UNL     1      -4.977   1.011  -1.392  1.00  0.00           C  
HETATM   47  C30 UNL     1      -5.961   1.382  -0.326  1.00  0.00           C  
HETATM   48  C31 UNL     1      -5.922   0.156   0.648  1.00  0.00           C  
HETATM   49  C32 UNL     1      -5.367   2.488   0.533  1.00  0.00           C  
HETATM   50  N10 UNL     1      -3.707   1.211  -3.344  1.00  0.00           N  
HETATM   51  C33 UNL     1      -3.171  -0.046  -3.101  1.00  0.00           C  
HETATM   52  O8  UNL     1      -3.454  -0.857  -2.214  1.00  0.00           O  
HETATM   53  C34 UNL     1      -2.046  -0.559  -4.031  1.00  0.00           C  
HETATM   54  C35 UNL     1      -2.697  -1.661  -4.802  1.00  0.00           C  
HETATM   55  C36 UNL     1      -3.884  -1.249  -5.602  1.00  0.00           C  
HETATM   56  C37 UNL     1      -4.439  -2.529  -6.273  1.00  0.00           C  
HETATM   57  N11 UNL     1      -4.824  -3.387  -5.176  1.00  0.00           N  
HETATM   58  C38 UNL     1      -6.001  -3.725  -4.839  1.00  0.00           C  
HETATM   59  N12 UNL     1      -7.121  -3.268  -5.548  1.00  0.00           N  
HETATM   60  N13 UNL     1      -6.185  -4.582  -3.721  1.00  0.00           N  
HETATM   61  N14 UNL     1      -1.012  -1.125  -3.156  1.00  0.00           N  
HETATM   62  C39 UNL     1       0.036  -0.313  -2.691  1.00  0.00           C  
HETATM   63  O9  UNL     1       0.031   0.923  -3.055  1.00  0.00           O  
HETATM   64  C40 UNL     1       1.157  -0.738  -1.815  1.00  0.00           C  
HETATM   65  C41 UNL     1       0.661  -1.606  -0.684  1.00  0.00           C  
HETATM   66  C42 UNL     1       1.788  -2.549  -0.434  1.00  0.00           C  
HETATM   67  C43 UNL     1       2.486  -2.663  -1.767  1.00  0.00           C  
HETATM   68  N15 UNL     1       2.090  -1.585  -2.593  1.00  0.00           N  
HETATM   69  C44 UNL     1       2.448  -1.279  -3.908  1.00  0.00           C  
HETATM   70  O10 UNL     1       1.954  -0.178  -4.384  1.00  0.00           O  
HETATM   71  C45 UNL     1       3.305  -2.048  -4.808  1.00  0.00           C  
HETATM   72  C46 UNL     1       4.623  -2.493  -4.372  1.00  0.00           C  
HETATM   73  C47 UNL     1       5.699  -1.591  -3.964  1.00  0.00           C  
HETATM   74  C48 UNL     1       5.580  -0.694  -2.807  1.00  0.00           C  
HETATM   75  N16 UNL     1       4.584   0.298  -2.789  1.00  0.00           N  
HETATM   76  C49 UNL     1       4.615   1.517  -3.128  1.00  0.00           C  
HETATM   77  N17 UNL     1       5.801   2.104  -3.630  1.00  0.00           N  
HETATM   78  N18 UNL     1       3.394   2.266  -2.943  1.00  0.00           N  
HETATM   79  N19 UNL     1       3.308  -1.363  -6.092  1.00  0.00           N  
HETATM   80  C50 UNL     1       3.101  -1.889  -7.352  1.00  0.00           C  
HETATM   81  O11 UNL     1       2.889  -3.116  -7.517  1.00  0.00           O  
HETATM   82  C51 UNL     1       3.124  -1.010  -8.546  1.00  0.00           C  
HETATM   83  N20 UNL     1       3.112  -1.790  -9.779  1.00  0.00           N  
HETATM   84  C52 UNL     1       1.778  -0.283  -8.551  1.00  0.00           C  
HETATM   85  C53 UNL     1       0.709  -1.353  -8.651  1.00  0.00           C  
HETATM   86  C54 UNL     1      -0.635  -0.758  -8.686  1.00  0.00           C  
HETATM   87  N21 UNL     1      -1.810  -1.498  -8.915  1.00  0.00           N  
HETATM   88  O12 UNL     1      -0.750   0.488  -8.499  1.00  0.00           O  
HETATM   89  C55 UNL     1       2.088  -4.291   6.471  1.00  0.00           C  
HETATM   90  O13 UNL     1       2.747  -3.350   5.868  1.00  0.00           O  
HETATM   91  N22 UNL     1       2.822  -5.235   7.225  1.00  0.00           N  
HETATM   92  C56 UNL     1       2.264  -6.313   7.987  1.00  0.00           C  
HETATM   93  C57 UNL     1       3.419  -7.323   8.078  1.00  0.00           C  
HETATM   94  C58 UNL     1       4.613  -6.381   8.262  1.00  0.00           C  
HETATM   95  C59 UNL     1       4.264  -5.292   7.305  1.00  0.00           C  
HETATM   96  C60 UNL     1       4.876  -5.533   5.967  1.00  0.00           C  
HETATM   97  O14 UNL     1       6.129  -5.483   5.892  1.00  0.00           O  
HETATM   98  N23 UNL     1       4.124  -5.811   4.810  1.00  0.00           N  
HETATM   99  C61 UNL     1       4.791  -6.049   3.524  1.00  0.00           C  
HETATM  100  C62 UNL     1       4.366  -4.979   2.537  1.00  0.00           C  
HETATM  101  C63 UNL     1       5.012  -5.167   1.231  1.00  0.00           C  
HETATM  102  C64 UNL     1       6.259  -4.636   0.922  1.00  0.00           C  
HETATM  103  C65 UNL     1       6.859  -4.796  -0.306  1.00  0.00           C  
HETATM  104  C66 UNL     1       6.178  -5.523  -1.267  1.00  0.00           C  
HETATM  105  C67 UNL     1       4.946  -6.064  -1.008  1.00  0.00           C  
HETATM  106  C68 UNL     1       4.379  -5.878   0.241  1.00  0.00           C  
HETATM  107  C69 UNL     1       4.573  -7.421   3.068  1.00  0.00           C  
HETATM  108  O15 UNL     1       3.877  -8.247   3.721  1.00  0.00           O  
HETATM  109  O16 UNL     1       5.122  -7.918   1.881  1.00  0.00           O  
HETATM  110  H1  UNL     1      -1.305  -5.175   4.130  1.00  0.00           H  
HETATM  111  H2  UNL     1      -2.445  -6.446   4.610  1.00  0.00           H  
HETATM  112  H3  UNL     1      -3.034  -5.062   3.689  1.00  0.00           H  
HETATM  113  H4  UNL     1      -2.103  -4.704   8.344  1.00  0.00           H  
HETATM  114  H5  UNL     1      -1.522  -6.084   7.339  1.00  0.00           H  
HETATM  115  H6  UNL     1      -0.376  -3.326   7.938  1.00  0.00           H  
HETATM  116  H7  UNL     1       0.265  -4.898   8.331  1.00  0.00           H  
HETATM  117  H8  UNL     1       0.410  -5.289   5.729  1.00  0.00           H  
HETATM  118  H9  UNL     1       0.590  -3.469   4.335  1.00  0.00           H  
HETATM  119  H10 UNL     1       0.026  -0.803   3.984  1.00  0.00           H  
HETATM  120  H11 UNL     1      -1.302  -3.055   3.166  1.00  0.00           H  
HETATM  121  H12 UNL     1      -1.292  -1.583   2.200  1.00  0.00           H  
HETATM  122  H13 UNL     1      -3.577  -2.788   3.750  1.00  0.00           H  
HETATM  123  H14 UNL     1      -3.645  -1.469   2.585  1.00  0.00           H  
HETATM  124  H15 UNL     1      -3.992  -0.225   4.432  1.00  0.00           H  
HETATM  125  H16 UNL     1      -3.375  -1.417   5.589  1.00  0.00           H  
HETATM  126  H17 UNL     1      -3.445   1.617   6.010  1.00  0.00           H  
HETATM  127  H18 UNL     1      -3.598   1.845   4.267  1.00  0.00           H  
HETATM  128  H19 UNL     1      -2.831   3.884   6.157  1.00  0.00           H  
HETATM  129  H20 UNL     1      -2.602   6.078   4.151  1.00  0.00           H  
HETATM  130  H21 UNL     1      -1.421   5.872   6.286  1.00  0.00           H  
HETATM  131  H22 UNL     1       0.124   5.463   5.499  1.00  0.00           H  
HETATM  132  H23 UNL     1       0.142   7.764   4.459  1.00  0.00           H  
HETATM  133  H24 UNL     1       0.049   7.705   6.236  1.00  0.00           H  
HETATM  134  H25 UNL     1      -2.374   8.172   6.175  1.00  0.00           H  
HETATM  135  H26 UNL     1      -2.349   8.151   4.338  1.00  0.00           H  
HETATM  136  H27 UNL     1      -0.757  10.074   6.117  1.00  0.00           H  
HETATM  137  H28 UNL     1      -0.731  10.023   4.357  1.00  0.00           H  
HETATM  138  H29 UNL     1      -3.391  10.096   4.989  1.00  0.00           H  
HETATM  139  H30 UNL     1      -2.407  11.506   4.653  1.00  0.00           H  
HETATM  140  H31 UNL     1       0.119   5.712   2.947  1.00  0.00           H  
HETATM  141  H32 UNL     1      -0.737   5.204   0.231  1.00  0.00           H  
HETATM  142  H33 UNL     1       0.077   8.189   0.500  1.00  0.00           H  
HETATM  143  H34 UNL     1       0.190   7.185  -1.032  1.00  0.00           H  
HETATM  144  H35 UNL     1       2.639   8.339   0.313  1.00  0.00           H  
HETATM  145  H36 UNL     1       3.420   4.330   1.646  1.00  0.00           H  
HETATM  146  H37 UNL     1       0.972   4.533   1.099  1.00  0.00           H  
HETATM  147  H38 UNL     1      -1.810   6.915  -1.528  1.00  0.00           H  
HETATM  148  H39 UNL     1      -3.480   5.771  -2.757  1.00  0.00           H  
HETATM  149  H40 UNL     1      -5.752   6.859  -2.916  1.00  0.00           H  
HETATM  150  H41 UNL     1      -5.810   6.880  -1.072  1.00  0.00           H  
HETATM  151  H42 UNL     1      -3.865   8.085  -2.805  1.00  0.00           H  
HETATM  152  H43 UNL     1      -5.853   4.409  -1.497  1.00  0.00           H  
HETATM  153  H44 UNL     1      -5.740   1.781  -3.181  1.00  0.00           H  
HETATM  154  H45 UNL     1      -4.002   0.807  -0.884  1.00  0.00           H  
HETATM  155  H46 UNL     1      -5.340   0.015  -1.778  1.00  0.00           H  
HETATM  156  H47 UNL     1      -6.977   1.508  -0.647  1.00  0.00           H  
HETATM  157  H48 UNL     1      -6.222   0.444   1.654  1.00  0.00           H  
HETATM  158  H49 UNL     1      -6.590  -0.610   0.262  1.00  0.00           H  
HETATM  159  H50 UNL     1      -4.895  -0.232   0.671  1.00  0.00           H  
HETATM  160  H51 UNL     1      -4.303   2.629   0.181  1.00  0.00           H  
HETATM  161  H52 UNL     1      -5.950   3.390   0.623  1.00  0.00           H  
HETATM  162  H53 UNL     1      -5.197   2.130   1.600  1.00  0.00           H  
HETATM  163  H54 UNL     1      -3.357   1.810  -4.162  1.00  0.00           H  
HETATM  164  H55 UNL     1      -1.707   0.255  -4.644  1.00  0.00           H  
HETATM  165  H56 UNL     1      -2.929  -2.525  -4.127  1.00  0.00           H  
HETATM  166  H57 UNL     1      -1.953  -2.074  -5.545  1.00  0.00           H  
HETATM  167  H58 UNL     1      -4.725  -0.837  -4.983  1.00  0.00           H  
HETATM  168  H59 UNL     1      -3.701  -0.541  -6.421  1.00  0.00           H  
HETATM  169  H60 UNL     1      -3.660  -2.976  -6.901  1.00  0.00           H  
HETATM  170  H61 UNL     1      -5.300  -2.235  -6.856  1.00  0.00           H  
HETATM  171  H62 UNL     1      -7.121  -2.941  -6.548  1.00  0.00           H  
HETATM  172  H63 UNL     1      -8.060  -3.246  -5.042  1.00  0.00           H  
HETATM  173  H64 UNL     1      -7.008  -4.443  -3.129  1.00  0.00           H  
HETATM  174  H65 UNL     1      -5.492  -5.321  -3.533  1.00  0.00           H  
HETATM  175  H66 UNL     1      -1.055  -2.120  -2.882  1.00  0.00           H  
HETATM  176  H67 UNL     1       1.662   0.135  -1.372  1.00  0.00           H  
HETATM  177  H68 UNL     1       0.403  -1.008   0.218  1.00  0.00           H  
HETATM  178  H69 UNL     1      -0.203  -2.193  -1.059  1.00  0.00           H  
HETATM  179  H70 UNL     1       2.448  -2.101   0.366  1.00  0.00           H  
HETATM  180  H71 UNL     1       1.426  -3.544  -0.123  1.00  0.00           H  
HETATM  181  H72 UNL     1       2.371  -3.648  -2.230  1.00  0.00           H  
HETATM  182  H73 UNL     1       3.587  -2.565  -1.522  1.00  0.00           H  
HETATM  183  H74 UNL     1       2.733  -3.019  -5.046  1.00  0.00           H  
HETATM  184  H75 UNL     1       5.047  -3.131  -5.214  1.00  0.00           H  
HETATM  185  H76 UNL     1       4.482  -3.279  -3.566  1.00  0.00           H  
HETATM  186  H77 UNL     1       6.099  -0.971  -4.825  1.00  0.00           H  
HETATM  187  H78 UNL     1       6.605  -2.256  -3.755  1.00  0.00           H  
HETATM  188  H79 UNL     1       5.557  -1.240  -1.818  1.00  0.00           H  
HETATM  189  H80 UNL     1       6.578  -0.146  -2.728  1.00  0.00           H  
HETATM  190  H81 UNL     1       5.719   2.914  -4.278  1.00  0.00           H  
HETATM  191  H82 UNL     1       6.724   1.739  -3.363  1.00  0.00           H  
HETATM  192  H83 UNL     1       2.751   2.434  -3.724  1.00  0.00           H  
HETATM  193  H84 UNL     1       3.240   2.608  -1.976  1.00  0.00           H  
HETATM  194  H85 UNL     1       3.502  -0.315  -6.004  1.00  0.00           H  
HETATM  195  H86 UNL     1       3.937  -0.305  -8.594  1.00  0.00           H  
HETATM  196  H87 UNL     1       4.010  -2.232 -10.013  1.00  0.00           H  
HETATM  197  H88 UNL     1       2.730  -1.189 -10.536  1.00  0.00           H  
HETATM  198  H89 UNL     1       1.714   0.411  -9.386  1.00  0.00           H  
HETATM  199  H90 UNL     1       1.678   0.273  -7.598  1.00  0.00           H  
HETATM  200  H91 UNL     1       0.850  -1.962  -9.593  1.00  0.00           H  
HETATM  201  H92 UNL     1       0.813  -2.090  -7.830  1.00  0.00           H  
HETATM  202  H93 UNL     1      -1.906  -2.094  -9.751  1.00  0.00           H  
HETATM  203  H94 UNL     1      -2.584  -1.451  -8.252  1.00  0.00           H  
HETATM  204  H95 UNL     1       2.133  -6.008   9.059  1.00  0.00           H  
HETATM  205  H96 UNL     1       1.424  -6.838   7.551  1.00  0.00           H  
HETATM  206  H97 UNL     1       3.526  -7.923   7.187  1.00  0.00           H  
HETATM  207  H98 UNL     1       3.345  -7.958   8.971  1.00  0.00           H  
HETATM  208  H99 UNL     1       4.721  -6.052   9.309  1.00  0.00           H  
HETATM  209  HA0 UNL     1       5.501  -6.971   7.943  1.00  0.00           H  
HETATM  210  HA1 UNL     1       4.674  -4.334   7.681  1.00  0.00           H  
HETATM  211  HA2 UNL     1       3.092  -5.852   4.876  1.00  0.00           H  
HETATM  212  HA3 UNL     1       5.881  -5.891   3.674  1.00  0.00           H  
HETATM  213  HA4 UNL     1       4.655  -4.011   3.000  1.00  0.00           H  
HETATM  214  HA5 UNL     1       3.276  -5.030   2.372  1.00  0.00           H  
HETATM  215  HA6 UNL     1       6.784  -4.076   1.660  1.00  0.00           H  
HETATM  216  HA7 UNL     1       7.847  -4.375  -0.526  1.00  0.00           H  
HETATM  217  HA8 UNL     1       6.665  -5.643  -2.245  1.00  0.00           H  
HETATM  218  HA9 UNL     1       4.472  -6.629  -1.798  1.00  0.00           H  
HETATM  219  HB0 UNL     1       3.411  -6.319   0.396  1.00  0.00           H  
HETATM  220  HB1 UNL     1       6.088  -8.239   1.802  1.00  0.00           H  
CONECT    1    2  110  111  112
CONECT    2    3
CONECT    3    4  113  114
CONECT    4    5  115  116
CONECT    5    6   89  117
CONECT    6    7  118
CONECT    7    8    8    9
CONECT    9   10   13  119
CONECT   10   11  120  121
CONECT   11   12  122  123
CONECT   12   13  124  125
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17  126  127
CONECT   17   18  128
CONECT   18   19   19   20
CONECT   20   21   26  129
CONECT   21   22  130  131
CONECT   22   23  132  133
CONECT   23   24  134  135
CONECT   24   25  136  137
CONECT   25  138  139
CONECT   26   27  140
CONECT   27   28   28   29
CONECT   29   30   36  141
CONECT   30   31  142  143
CONECT   31   32   32   35
CONECT   32   33  144
CONECT   33   34   34
CONECT   34   35  145
CONECT   35  146
CONECT   36   37  147
CONECT   37   38   38   39
CONECT   39   40   42  148
CONECT   40   41  149  150
CONECT   41  151
CONECT   42   43  152
CONECT   43   44   44   45
CONECT   45   46   50  153
CONECT   46   47  154  155
CONECT   47   48   49  156
CONECT   48  157  158  159
CONECT   49  160  161  162
CONECT   50   51  163
CONECT   51   52   52   53
CONECT   53   54   61  164
CONECT   54   55  165  166
CONECT   55   56  167  168
CONECT   56   57  169  170
CONECT   57   58   58
CONECT   58   59   60
CONECT   59  171  172
CONECT   60  173  174
CONECT   61   62  175
CONECT   62   63   63   64
CONECT   64   65   68  176
CONECT   65   66  177  178
CONECT   66   67  179  180
CONECT   67   68  181  182
CONECT   68   69
CONECT   69   70   70   71
CONECT   71   72   79  183
CONECT   72   73  184  185
CONECT   73   74  186  187
CONECT   74   75  188  189
CONECT   75   76   76
CONECT   76   77   78
CONECT   77  190  191
CONECT   78  192  193
CONECT   79   80  194
CONECT   80   81   81   82
CONECT   82   83   84  195
CONECT   83  196  197
CONECT   84   85  198  199
CONECT   85   86  200  201
CONECT   86   87   88   88
CONECT   87  202  203
CONECT   89   90   90   91
CONECT   91   92   95
CONECT   92   93  204  205
CONECT   93   94  206  207
CONECT   94   95  208  209
CONECT   95   96  210
CONECT   96   97   97   98
CONECT   98   99  211
CONECT   99  100  107  212
CONECT  100  101  213  214
CONECT  101  102  102  106
CONECT  102  103  215
CONECT  103  104  104  216
CONECT  104  105  217
CONECT  105  106  106  218
CONECT  106  219
CONECT  107  108  108  109
CONECT  109  220
END
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SMILES for HMDB0012894 (Apelin-13)

CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
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INCHI for HMDB0012894 (Apelin-13)

InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Apelin-13 peptideMeSH
prepro-65-77-ApelinHMDB
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoateGenerator
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoateGenerator
(2R)-2-({[(2S)-1-[(2R)-2-({[(2R)-1-(2-{[(2R)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-({[(2R)-1-[(2S)-2-{[(2S)-2-amino-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene]amino}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-5-carbamimidamido-1-hydroxypentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxyhexylidene]amino}acetyl)pyrrolidin-2-yl](hydroxy)methylidene}amino)-4-(methylsulphanyl)butanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-3-phenylpropanoic acidGenerator
Apelin-13MeSH
Chemical FormulaC69H111N23O16S
Average Molecular Weight1550.829
Monoisotopic Molecular Weight1549.829985309
IUPAC Name(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
Traditional Name(2R)-2-{[(2S)-1-[(2R)-2-{[(2R)-1-{2-[(2R)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2R)-1-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-5-[(diaminomethylidene)amino]pentanoyl]pyrrolidin-2-yl]formamido}-5-[(diaminomethylidene)amino]pentanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(3H-imidazol-4-yl)propanamido]hexanamido]acetyl}pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CSCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/t42-,43+,44-,45-,46+,47-,48-,49+,50-,51+,52+,53-/m0/s1
InChI KeyXXCCRHIAIBQDPX-YHQCEEEXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Alpha peptide
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Glutamine or derivatives
  • Methionine or derivatives
  • Leucine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Proline or derivatives
  • Serine or derivatives
  • Alpha-amino acid amide
  • 3-phenylpropanoic-acid
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • Imidazolyl carboxylic acid derivative
  • Benzenoid
  • Fatty acyl
  • Fatty amide
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Azole
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Imidazole
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Thioether
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Dialkylthioether
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Carboximidamide
  • Amine
  • Primary alcohol
  • Primary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Alcohol
  • Organosulfur compound
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.087 g/LALOGPS
logP-1.9ALOGPS
logP-10ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)3.46ChemAxon
pKa (Strongest Basic)11.12ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count25ChemAxon
Hydrogen Donor Count19ChemAxon
Polar Surface Area632.97 ŲChemAxon
Rotatable Bond Count47ChemAxon
Refractivity397.32 m³·mol⁻¹ChemAxon
Polarizability161.89 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+H]+380.07730932474
DeepCCS[M-H]-378.36130932474
DeepCCS[M-2H]-412.39330932474
DeepCCS[M+Na]+386.23430932474

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.-2.22 minutes32390414
Predicted by Siyang on May 30, 202218.1486 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.0 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid957.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1181.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid201.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid233.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid245.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid170.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid547.0 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 Acid567.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)2453.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1247.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid359.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1322.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid543.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate850.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1942.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water452.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 10V, Positive-QTOFsplash10-0f89-2200090000-082156889447f33459082017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 20V, Positive-QTOFsplash10-0f89-6922250020-31ec08ecb438cf19de982017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 40V, Positive-QTOFsplash10-0v6u-9532200100-d80feb4bb0cf4ac7c7802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 10V, Negative-QTOFsplash10-06rj-3000890000-634f1d2b6dfd4644a8f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 20V, Negative-QTOFsplash10-052k-9111640010-6124249b3e3cf13ec4812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 40V, Negative-QTOFsplash10-0005-9202130011-7991b2aee185e1378dc92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 10V, Negative-QTOFsplash10-000e-2010290001-8373f6245c7079b92dcb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 20V, Negative-QTOFsplash10-01qd-5340491011-d9cf06507982d17caf9c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 40V, Negative-QTOFsplash10-0ufv-7802897263-f8e7ae4bd59f9f44cf982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 10V, Positive-QTOFsplash10-0ue9-2011290011-fc0883ce78584d8790192021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 20V, Positive-QTOFsplash10-001i-2201091014-b2a33a4f2a10a06cda532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Apelin-13 40V, Positive-QTOFsplash10-03y0-9017072011-c67d52f4022ac3126ab92021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029200
KNApSAcK IDNot Available
Chemspider ID30776660
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481538
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. Zhou N, Fang J, Acheampong E, Mukhtar M, Pomerantz RJ: Binding of ALX40-4C to APJ, a CNS-based receptor, inhibits its utilization as a co-receptor by HIV-1. Virology. 2003 Jul 20;312(1):196-203. [PubMed:12890632 ]
  2. Hashimoto Y, Ishida J, Yamamoto R, Fujiwara K, Asada S, Kasuya Y, Mochizuki N, Fukamizu A: G protein-coupled APJ receptor signaling induces focal adhesion formation and cell motility. Int J Mol Med. 2005 Nov;16(5):787-92. [PubMed:16211245 ]

Enzymes

Enzyme Details
1. Angiotensin-converting enzyme 2
General function:
Involved in metallopeptidase activity
Specific function:
Carboxypeptidase which converts angiotensin I to angiotensin 1-9, a peptide of unknown function, and angiotensin II to angiotensin 1-7, a vasodilator. Also able to hydrolyze apelin-13 and dynorphin-13 with high efficiency. May be an important regulator of heart function. In case of human coronaviruses SARS and HCoV-NL63 infections, serve as functional receptor for the spike glycoprotein of both coronaviruses.
Gene Name:
ACE2
Uniprot ID:
Q9BYF1
Molecular weight:
92462.4