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Showing metabocard for Ebiratide (HMDB0251677)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:04:11 UTC
Update Date2021-09-26 23:03:50 UTC
HMDB IDHMDB0251677
Secondary Accession NumbersNone
Metabolite Identification
Common NameEbiratide
DescriptionEbiratide, also known as hoe 427, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review a significant number of articles have been published on Ebiratide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ebiratide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ebiratide 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 HMDB0251677 (Ebiratide)


  Mrv1652309112111042D          

 70 72  0  0  0  0            999 V2000
    1.5030   -7.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6041   -8.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -6.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4148   -7.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4600   -5.5418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0251677 (Ebiratide)

HMDB0251677
     RDKit          3D
Ebiratide
143145  0  0  0  0  0  0  0  0999 V2000
  -12.5161    0.0840    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9943    1.1443    2.5999 S   0  0  0  0  0  6  0  0  0  0  0  0
  -14.3378    1.7870    2.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0201    2.2359    2.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2683    0.2055    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0576   -0.5650    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9149    0.3206    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4025    1.1259   -0.8666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7178   -0.4597   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5772   -0.6955   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9766   -2.9227    2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0797    0.9610   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    2.0115   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4082    2.2269   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9686    2.2171   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968    1.7448   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -0.4382    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -1.2506   -0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1558   -1.7017    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -1.9060   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -0.6259   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3309    0.0930    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -0.6032    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955   -1.0841    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314   -1.8875    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610   -1.1982    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699   -0.9375    3.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5103    0.2968    4.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6576   -0.9599    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2251    0.2751    4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9586   -2.5452   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -1.5038    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0251677 (Ebiratide)


  Mrv1652309112111042D          

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M  END
> <DATABASE_ID>
HMDB0251677

> <DATABASE_NAME>
hmdb

> <SMILES>
CS(=O)(=O)CCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)

> <INCHI_KEY>
CLFHFIGNDKHDPG-UHFFFAOYSA-N

> <FORMULA>
C48H73N11O10S

> <MOLECULAR_WEIGHT>
996.24

> <EXACT_MASS>
995.526258769

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
108.59360684706242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({1-[(1-{[5-amino-1-({1-[(8-aminooctyl)carbamoyl]-2-phenylethyl}carbamoyl)pentyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-4-(2-amino-4-methanesulfonylbutanamido)butanoic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-4.435698239300438

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.60392451551128

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4376838028877144

> <JCHEM_PKA_STRONGEST_BASIC>
10.47998640805338

> <JCHEM_POLAR_SURFACE_AREA>
352.7799999999999

> <JCHEM_REFRACTIVITY>
263.0671

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({1-[(1-{[5-amino-1-({1-[(8-aminooctyl)carbamoyl]-2-phenylethyl}carbamoyl)pentyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-amino-4-methanesulfonylbutanamido)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0251677 (Ebiratide)

HMDB0251677
     RDKit          3D
Ebiratide
143145  0  0  0  0  0  0  0  0999 V2000
  -12.5161    0.0840    3.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9943    1.1443    2.5999 S   0  0  0  0  0  6  0  0  0  0  0  0
  -14.3378    1.7870    2.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0201    2.2359    2.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2683    0.2055    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0576   -0.5650    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9149    0.3206    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4025    1.1259   -0.8666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7178   -0.4597   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5772   -0.6955   -1.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7569   -0.9173    0.7254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763   -1.6445    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9481   -2.2904    1.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7090   -3.3622    2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9766   -2.9227    2.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9741   -2.2118    3.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2125   -3.2158    2.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6251   -1.0124   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4214   -1.6538   -1.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130    0.2218   -0.2536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0797    0.9610   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081    2.0115   -1.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4148    1.8603   -3.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7223    2.9659   -3.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5879    2.6049   -4.8166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8598    1.3104   -4.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    0.8777   -3.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508    0.1856   -1.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068   -1.0758   -1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    0.8195   -1.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245    0.2327   -1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.7518   -2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602    0.5677   -4.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656    1.5643   -4.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    1.3101   -5.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528    0.1083   -6.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.8588   -6.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -0.6105   -4.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    0.3854   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564    0.8260    0.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.1369   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    0.3262    1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -0.8204    2.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.5408    3.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218   -0.0192    3.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -0.9791    3.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182   -0.3718    4.2325 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.0285    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    2.2485    0.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8176    0.3510    0.8134 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    0.7297    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179    1.7694   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4082    2.2269   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    3.1580   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    3.6181   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548    3.1427   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    2.2171   -2.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7968    1.7448   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -0.4382    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -1.2506   -0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2073   -0.6773    0.8785 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1558   -1.7017    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -1.9060   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -0.6259   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3309    0.0930    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3132   -0.6032    0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5955   -1.0841    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3314   -1.8875    1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5610   -1.1982    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2699   -0.9375    3.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5103    0.2968    4.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6576   -0.9599    3.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2251    0.2751    4.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1033   -0.4913    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5667    0.9328    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3838   -1.1343   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7519   -1.2573    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6410    1.0305    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8686    2.0528   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0660    0.6903   -1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9593   -0.6600    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9586   -2.5452   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -1.5038    2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952   -2.6521    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0425   -3.7098    3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514   -4.2380    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3855   -3.5945    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370    0.6584    0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    1.6221   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    2.8142   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017    2.6731   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3231    3.9622   -3.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5397    0.7421   -5.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2385   -0.0974   -3.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675    1.8892   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266   -0.8707   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.1473   -2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    1.8054   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153    2.4920   -4.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.0644   -6.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.0967   -7.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -1.8283   -6.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -1.4341   -4.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.2010   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    1.0965    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -1.2530    2.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115   -1.6404    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    0.0474    3.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -1.5643    4.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    0.1743    5.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670    1.0038    3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -1.4638    2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345   -1.8433    4.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -1.0646    4.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977    0.5155    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.7432    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493    1.2888    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    1.4922   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    2.6644   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772    3.5423    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486    4.3364   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6647    3.4902   -2.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643    1.8268   -3.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    1.0128   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4305    0.0945    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7289   -1.7875    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -2.7122    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2350   -2.1967   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772   -2.6988   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9499    0.0195   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4065   -0.9529   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    0.6625    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    0.9368   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    0.2254    1.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9170   -1.3958    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2765   -0.2505    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037   -1.7314   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7297   -2.8228    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2664   -2.3387    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0720   -0.2382    2.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1024   -1.8966    3.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8254   -1.8486    3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3353   -0.3210    4.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  1  0
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  9 10  2  0
  9 11  1  0
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 26 93  1  0
 27 94  1  0
 30 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 34 99  1  0
 35100  1  0
 36101  1  0
 37102  1  0
 38103  1  0
 41104  1  0
 42105  1  0
 43106  1  0
 43107  1  0
 44108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 50116  1  0
 51117  1  0
 52118  1  0
 52119  1  0
 54120  1  0
 55121  1  0
 56122  1  0
 57123  1  0
 58124  1  0
 61125  1  0
 62126  1  0
 62127  1  0
 63128  1  0
 63129  1  0
 64130  1  0
 64131  1  0
 65132  1  0
 65133  1  0
 66134  1  0
 66135  1  0
 67136  1  0
 67137  1  0
 68138  1  0
 68139  1  0
 69140  1  0
 69141  1  0
 70142  1  0
 70143  1  0
M  END
Download

PDB for HMDB0251677 (Ebiratide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.806 -14.803   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       4.193 -14.136   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       4.861 -15.524   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.526 -12.748   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.581 -13.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.853 -14.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.241 -13.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.513 -14.536   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.397 -16.072   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      10.901 -13.869   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.173 -14.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.057 -16.272   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.554 -18.476   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.826 -19.344   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.166 -19.143   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.561 -14.069   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.676 -12.533   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      14.833 -14.937   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      16.220 -14.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.336 -12.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.724 -12.066   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.999 -10.551   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      19.525 -10.345   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      20.193 -11.732   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      19.080 -12.796   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      17.492 -15.137   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.377 -16.673   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      18.880 -14.470   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      20.152 -15.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.037 -16.873   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.309 -17.741   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.696 -17.074   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.969 -17.942   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.853 -19.477   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.465 -20.145   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.193 -19.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.540 -14.670   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.656 -13.134   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      22.812 -15.538   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      24.200 -14.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.316 -13.335   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.043 -12.467   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.159 -10.931   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.887 -10.063   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      22.003  -8.527   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      25.472 -15.738   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      25.356 -17.274   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      26.860 -15.071   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      28.132 -15.938   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.016 -17.474   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.288 -18.342   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.676 -17.674   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      31.948 -18.542   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.832 -20.078   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.445 -20.746   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.173 -19.878   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      29.520 -15.271   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      29.635 -13.735   0.000  0.00  0.00           O+0
HETATM   60  N   UNK     0      30.792 -16.139   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      32.179 -15.471   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.451 -16.339   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.839 -15.671   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      36.111 -16.539   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      37.499 -15.872   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      38.771 -16.740   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.159 -16.072   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      41.431 -16.940   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      42.819 -16.272   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0       8.357 -12.133   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   70                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   20   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   30   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   41   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   58                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   52                                                       
CONECT   58   50   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70    7                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END
Download

3D PDB for HMDB0251677 (Ebiratide)

COMPND    HMDB0251677
HETATM    1  C1  UNL     1     -12.516   0.084   3.950  1.00  0.00           C  
HETATM    2  S1  UNL     1     -12.994   1.144   2.600  1.00  0.00           S  
HETATM    3  O1  UNL     1     -14.338   1.787   2.937  1.00  0.00           O  
HETATM    4  O2  UNL     1     -12.020   2.236   2.436  1.00  0.00           O  
HETATM    5  C2  UNL     1     -13.268   0.206   1.124  1.00  0.00           C  
HETATM    6  C3  UNL     1     -12.058  -0.565   0.655  1.00  0.00           C  
HETATM    7  C4  UNL     1     -10.915   0.321   0.248  1.00  0.00           C  
HETATM    8  N1  UNL     1     -11.402   1.126  -0.867  1.00  0.00           N  
HETATM    9  C5  UNL     1      -9.718  -0.460  -0.193  1.00  0.00           C  
HETATM   10  O3  UNL     1      -9.577  -0.695  -1.411  1.00  0.00           O  
HETATM   11  N2  UNL     1      -8.757  -0.917   0.725  1.00  0.00           N  
HETATM   12  C6  UNL     1      -7.576  -1.644   0.495  1.00  0.00           C  
HETATM   13  C7  UNL     1      -6.948  -2.290   1.641  1.00  0.00           C  
HETATM   14  C8  UNL     1      -7.709  -3.362   2.328  1.00  0.00           C  
HETATM   15  C9  UNL     1      -8.977  -2.923   2.879  1.00  0.00           C  
HETATM   16  O4  UNL     1      -8.974  -2.212   3.933  1.00  0.00           O  
HETATM   17  O5  UNL     1     -10.213  -3.216   2.339  1.00  0.00           O  
HETATM   18  C10 UNL     1      -6.625  -1.012  -0.495  1.00  0.00           C  
HETATM   19  O6  UNL     1      -6.421  -1.654  -1.548  1.00  0.00           O  
HETATM   20  N3  UNL     1      -6.013   0.222  -0.254  1.00  0.00           N  
HETATM   21  C11 UNL     1      -5.080   0.961  -1.044  1.00  0.00           C  
HETATM   22  C12 UNL     1      -5.508   2.011  -1.938  1.00  0.00           C  
HETATM   23  C13 UNL     1      -6.415   1.860  -3.039  1.00  0.00           C  
HETATM   24  C14 UNL     1      -6.722   2.966  -3.885  1.00  0.00           C  
HETATM   25  N4  UNL     1      -7.588   2.605  -4.817  1.00  0.00           N  
HETATM   26  C15 UNL     1      -7.860   1.310  -4.617  1.00  0.00           C  
HETATM   27  N5  UNL     1      -7.139   0.878  -3.534  1.00  0.00           N  
HETATM   28  C16 UNL     1      -3.851   0.186  -1.398  1.00  0.00           C  
HETATM   29  O7  UNL     1      -3.907  -1.076  -1.616  1.00  0.00           O  
HETATM   30  N6  UNL     1      -2.607   0.819  -1.468  1.00  0.00           N  
HETATM   31  C17 UNL     1      -1.324   0.233  -1.695  1.00  0.00           C  
HETATM   32  C18 UNL     1      -0.504   0.752  -2.817  1.00  0.00           C  
HETATM   33  C19 UNL     1      -1.160   0.568  -4.121  1.00  0.00           C  
HETATM   34  C20 UNL     1      -1.966   1.564  -4.668  1.00  0.00           C  
HETATM   35  C21 UNL     1      -2.549   1.310  -5.890  1.00  0.00           C  
HETATM   36  C22 UNL     1      -2.353   0.108  -6.560  1.00  0.00           C  
HETATM   37  C23 UNL     1      -1.559  -0.859  -6.006  1.00  0.00           C  
HETATM   38  C24 UNL     1      -0.965  -0.610  -4.777  1.00  0.00           C  
HETATM   39  C25 UNL     1      -0.591   0.385  -0.389  1.00  0.00           C  
HETATM   40  O8  UNL     1      -1.356   0.826   0.589  1.00  0.00           O  
HETATM   41  N7  UNL     1       0.724   0.137  -0.131  1.00  0.00           N  
HETATM   42  C26 UNL     1       1.319   0.326   1.204  1.00  0.00           C  
HETATM   43  C27 UNL     1       1.362  -0.820   2.095  1.00  0.00           C  
HETATM   44  C28 UNL     1       1.744  -0.541   3.502  1.00  0.00           C  
HETATM   45  C29 UNL     1       3.022  -0.019   3.943  1.00  0.00           C  
HETATM   46  C30 UNL     1       4.153  -0.979   3.790  1.00  0.00           C  
HETATM   47  N8  UNL     1       5.418  -0.372   4.233  1.00  0.00           N  
HETATM   48  C31 UNL     1       2.602   1.028   0.856  1.00  0.00           C  
HETATM   49  O9  UNL     1       2.528   2.249   0.570  1.00  0.00           O  
HETATM   50  N9  UNL     1       3.818   0.351   0.813  1.00  0.00           N  
HETATM   51  C32 UNL     1       5.176   0.730   0.548  1.00  0.00           C  
HETATM   52  C33 UNL     1       5.118   1.769  -0.572  1.00  0.00           C  
HETATM   53  C34 UNL     1       6.408   2.227  -1.089  1.00  0.00           C  
HETATM   54  C35 UNL     1       7.179   3.158  -0.429  1.00  0.00           C  
HETATM   55  C36 UNL     1       8.343   3.618  -0.996  1.00  0.00           C  
HETATM   56  C37 UNL     1       8.755   3.143  -2.254  1.00  0.00           C  
HETATM   57  C38 UNL     1       7.969   2.217  -2.895  1.00  0.00           C  
HETATM   58  C39 UNL     1       6.797   1.745  -2.337  1.00  0.00           C  
HETATM   59  C40 UNL     1       6.011  -0.438   0.224  1.00  0.00           C  
HETATM   60  O10 UNL     1       5.606  -1.251  -0.672  1.00  0.00           O  
HETATM   61  N10 UNL     1       7.207  -0.677   0.878  1.00  0.00           N  
HETATM   62  C41 UNL     1       8.156  -1.702   0.754  1.00  0.00           C  
HETATM   63  C42 UNL     1       8.926  -1.906  -0.482  1.00  0.00           C  
HETATM   64  C43 UNL     1       9.635  -0.626  -0.946  1.00  0.00           C  
HETATM   65  C44 UNL     1      10.331   0.093   0.154  1.00  0.00           C  
HETATM   66  C45 UNL     1      11.313  -0.603   0.984  1.00  0.00           C  
HETATM   67  C46 UNL     1      12.595  -1.084   0.417  1.00  0.00           C  
HETATM   68  C47 UNL     1      13.331  -1.887   1.453  1.00  0.00           C  
HETATM   69  C48 UNL     1      13.561  -1.198   2.748  1.00  0.00           C  
HETATM   70  N11 UNL     1      12.270  -0.938   3.394  1.00  0.00           N  
HETATM   71  H1  UNL     1     -11.510   0.297   4.331  1.00  0.00           H  
HETATM   72  H2  UNL     1     -12.658  -0.960   3.605  1.00  0.00           H  
HETATM   73  H3  UNL     1     -13.225   0.275   4.812  1.00  0.00           H  
HETATM   74  H4  UNL     1     -14.103  -0.491   1.320  1.00  0.00           H  
HETATM   75  H5  UNL     1     -13.567   0.933   0.328  1.00  0.00           H  
HETATM   76  H6  UNL     1     -12.384  -1.134  -0.238  1.00  0.00           H  
HETATM   77  H7  UNL     1     -11.752  -1.257   1.478  1.00  0.00           H  
HETATM   78  H8  UNL     1     -10.641   1.030   1.043  1.00  0.00           H  
HETATM   79  H9  UNL     1     -10.869   2.053  -0.830  1.00  0.00           H  
HETATM   80  H10 UNL     1     -11.066   0.690  -1.774  1.00  0.00           H  
HETATM   81  H11 UNL     1      -8.959  -0.660   1.759  1.00  0.00           H  
HETATM   82  H12 UNL     1      -7.959  -2.545  -0.185  1.00  0.00           H  
HETATM   83  H13 UNL     1      -6.740  -1.504   2.448  1.00  0.00           H  
HETATM   84  H14 UNL     1      -5.895  -2.652   1.418  1.00  0.00           H  
HETATM   85  H15 UNL     1      -7.043  -3.710   3.188  1.00  0.00           H  
HETATM   86  H16 UNL     1      -7.851  -4.238   1.632  1.00  0.00           H  
HETATM   87  H17 UNL     1     -10.386  -3.595   1.412  1.00  0.00           H  
HETATM   88  H18 UNL     1      -6.337   0.658   0.706  1.00  0.00           H  
HETATM   89  H19 UNL     1      -4.546   1.622  -0.147  1.00  0.00           H  
HETATM   90  H20 UNL     1      -6.028   2.814  -1.257  1.00  0.00           H  
HETATM   91  H21 UNL     1      -4.602   2.673  -2.267  1.00  0.00           H  
HETATM   92  H22 UNL     1      -6.323   3.962  -3.792  1.00  0.00           H  
HETATM   93  H23 UNL     1      -8.540   0.742  -5.241  1.00  0.00           H  
HETATM   94  H24 UNL     1      -7.238  -0.097  -3.247  1.00  0.00           H  
HETATM   95  H25 UNL     1      -2.567   1.889  -1.324  1.00  0.00           H  
HETATM   96  H26 UNL     1      -1.427  -0.871  -1.816  1.00  0.00           H  
HETATM   97  H27 UNL     1       0.442   0.147  -2.828  1.00  0.00           H  
HETATM   98  H28 UNL     1      -0.183   1.805  -2.636  1.00  0.00           H  
HETATM   99  H29 UNL     1      -2.115   2.492  -4.140  1.00  0.00           H  
HETATM  100  H30 UNL     1      -3.192   2.064  -6.357  1.00  0.00           H  
HETATM  101  H31 UNL     1      -2.802  -0.097  -7.521  1.00  0.00           H  
HETATM  102  H32 UNL     1      -1.366  -1.828  -6.494  1.00  0.00           H  
HETATM  103  H33 UNL     1      -0.338  -1.434  -4.381  1.00  0.00           H  
HETATM  104  H34 UNL     1       1.382  -0.201  -0.914  1.00  0.00           H  
HETATM  105  H35 UNL     1       0.641   1.096   1.711  1.00  0.00           H  
HETATM  106  H36 UNL     1       0.308  -1.253   2.142  1.00  0.00           H  
HETATM  107  H37 UNL     1       2.012  -1.640   1.653  1.00  0.00           H  
HETATM  108  H38 UNL     1       0.861   0.047   3.958  1.00  0.00           H  
HETATM  109  H39 UNL     1       1.620  -1.564   4.038  1.00  0.00           H  
HETATM  110  H40 UNL     1       2.947   0.174   5.066  1.00  0.00           H  
HETATM  111  H41 UNL     1       3.267   1.004   3.536  1.00  0.00           H  
HETATM  112  H42 UNL     1       4.281  -1.464   2.833  1.00  0.00           H  
HETATM  113  H43 UNL     1       4.034  -1.843   4.521  1.00  0.00           H  
HETATM  114  H44 UNL     1       6.172  -1.065   4.072  1.00  0.00           H  
HETATM  115  H45 UNL     1       5.498   0.515   3.727  1.00  0.00           H  
HETATM  116  H46 UNL     1       3.662  -0.743   0.939  1.00  0.00           H  
HETATM  117  H47 UNL     1       5.549   1.289   1.462  1.00  0.00           H  
HETATM  118  H48 UNL     1       4.462   1.492  -1.408  1.00  0.00           H  
HETATM  119  H49 UNL     1       4.611   2.664  -0.070  1.00  0.00           H  
HETATM  120  H50 UNL     1       6.877   3.542   0.562  1.00  0.00           H  
HETATM  121  H51 UNL     1       8.949   4.336  -0.483  1.00  0.00           H  
HETATM  122  H52 UNL     1       9.665   3.490  -2.704  1.00  0.00           H  
HETATM  123  H53 UNL     1       8.264   1.827  -3.879  1.00  0.00           H  
HETATM  124  H54 UNL     1       6.170   1.013  -2.824  1.00  0.00           H  
HETATM  125  H55 UNL     1       7.431   0.094   1.650  1.00  0.00           H  
HETATM  126  H56 UNL     1       8.729  -1.788   1.717  1.00  0.00           H  
HETATM  127  H57 UNL     1       7.548  -2.712   0.838  1.00  0.00           H  
HETATM  128  H58 UNL     1       8.235  -2.197  -1.303  1.00  0.00           H  
HETATM  129  H59 UNL     1       9.677  -2.699  -0.440  1.00  0.00           H  
HETATM  130  H60 UNL     1       8.950   0.019  -1.471  1.00  0.00           H  
HETATM  131  H61 UNL     1      10.406  -0.953  -1.702  1.00  0.00           H  
HETATM  132  H62 UNL     1       9.632   0.662   0.808  1.00  0.00           H  
HETATM  133  H63 UNL     1      10.904   0.937  -0.373  1.00  0.00           H  
HETATM  134  H64 UNL     1      11.648   0.225   1.734  1.00  0.00           H  
HETATM  135  H65 UNL     1      10.917  -1.396   1.632  1.00  0.00           H  
HETATM  136  H66 UNL     1      13.276  -0.251   0.099  1.00  0.00           H  
HETATM  137  H67 UNL     1      12.504  -1.731  -0.492  1.00  0.00           H  
HETATM  138  H68 UNL     1      12.730  -2.823   1.726  1.00  0.00           H  
HETATM  139  H69 UNL     1      14.266  -2.339   1.031  1.00  0.00           H  
HETATM  140  H70 UNL     1      14.072  -0.238   2.616  1.00  0.00           H  
HETATM  141  H71 UNL     1      14.102  -1.897   3.452  1.00  0.00           H  
HETATM  142  H72 UNL     1      11.825  -1.849   3.726  1.00  0.00           H  
HETATM  143  H73 UNL     1      12.335  -0.321   4.220  1.00  0.00           H  
CONECT    1    2   71   72   73
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6   74   75
CONECT    6    7   76   77
CONECT    7    8    9   78
CONECT    8   79   80
CONECT    9   10   10   11
CONECT   11   12   81
CONECT   12   13   18   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   16   17
CONECT   17   87
CONECT   18   19   19   20
CONECT   20   21   88
CONECT   21   22   28   89
CONECT   22   23   90   91
CONECT   23   24   24   27
CONECT   24   25   92
CONECT   25   26   26
CONECT   26   27   93
CONECT   27   94
CONECT   28   29   29   30
CONECT   30   31   95
CONECT   31   32   39   96
CONECT   32   33   97   98
CONECT   33   34   34   38
CONECT   34   35   99
CONECT   35   36   36  100
CONECT   36   37  101
CONECT   37   38   38  102
CONECT   38  103
CONECT   39   40   40   41
CONECT   41   42  104
CONECT   42   43   48  105
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47  114  115
CONECT   48   49   49   50
CONECT   50   51  116
CONECT   51   52   59  117
CONECT   52   53  118  119
CONECT   53   54   54   58
CONECT   54   55  120
CONECT   55   56   56  121
CONECT   56   57  122
CONECT   57   58   58  123
CONECT   58  124
CONECT   59   60   60   61
CONECT   61   62  125
CONECT   62   63  126  127
CONECT   63   64  128  129
CONECT   64   65  130  131
CONECT   65   66  132  133
CONECT   66   67  134  135
CONECT   67   68  136  137
CONECT   68   69  138  139
CONECT   69   70  140  141
CONECT   70  142  143
END
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SMILES for HMDB0251677 (Ebiratide)

CS(=O)(=O)CCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCCCCCN
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INCHI for HMDB0251677 (Ebiratide)

InChI=1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Hoe 427MeSH
Hoe-427MeSH
Met-O2-glu-his-phe-D-lys-phe-NH-(CH2)8-NH2MeSH
L-Methionyl-L-glutamyl-L-histidyl-L-phenylalanyl-D-lysyl-N-(8-aminooctyl)-L-phenylalaninamide S,S-dioxideMeSH
Chemical FormulaC48H73N11O10S
Average Molecular Weight996.24
Monoisotopic Molecular Weight995.526258769
IUPAC Name4-({1-[(1-{[5-amino-1-({1-[(8-aminooctyl)carbamoyl]-2-phenylethyl}carbamoyl)pentyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)-4-(2-amino-4-methanesulfonylbutanamido)butanoic acid
Traditional Name4-({1-[(1-{[5-amino-1-({1-[(8-aminooctyl)carbamoyl]-2-phenylethyl}carbamoyl)pentyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)-4-(2-amino-4-methanesulfonylbutanamido)butanoic acid
CAS Registry NumberNot Available
SMILES
CS(=O)(=O)CCC(N)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CC1=CC=CC=C1)C(=O)NCCCCCCCCN
InChI Identifier
InChI=1S/C48H73N11O10S/c1-70(68,69)27-23-36(51)43(62)55-38(21-22-42(60)61)46(65)59-41(30-35-31-52-32-54-35)48(67)58-40(29-34-18-10-7-11-19-34)47(66)56-37(20-12-14-25-50)45(64)57-39(28-33-16-8-6-9-17-33)44(63)53-26-15-5-3-2-4-13-24-49/h6-11,16-19,31-32,36-41H,2-5,12-15,20-30,49-51H2,1H3,(H,52,54)(H,53,63)(H,55,62)(H,56,66)(H,57,64)(H,58,67)(H,59,65)(H,60,61)
InChI KeyCLFHFIGNDKHDPG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Amphetamine or derivatives
  • Imidazolyl carboxylic acid derivative
  • Monocyclic benzene moiety
  • Benzenoid
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Sulfone
  • Sulfonyl
  • Amino acid or derivatives
  • Amino acid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxide
  • Organic oxygen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Carbonyl group
  • Primary amine
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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-0.8ALOGPS
logP-4.4ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area352.78 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity263.07 m³·mol⁻¹ChemAxon
Polarizability108.59 ųChemAxon
Number of Rings3ChemAxon
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]+291.51730932474
DeepCCS[M-H]-289.65830932474
DeepCCS[M-2H]-323.68930932474
DeepCCS[M+Na]+297.72230932474
AllCCS[M+H]+308.632859911
AllCCS[M+H-H2O]+309.332859911
AllCCS[M+NH4]+307.832859911
AllCCS[M+Na]+307.632859911
AllCCS[M-H]-300.432859911
AllCCS[M+Na-2H]-305.932859911
AllCCS[M+HCOO]-312.032859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ebiratide 10V, Positive-QTOFsplash10-002b-0000000019-7976df58c1a4ba6f36d62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ebiratide 20V, Positive-QTOFsplash10-002f-0100000193-7e20e6e3f42e208225512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ebiratide 40V, Positive-QTOFsplash10-0zfr-9700000010-4db9dbca8221fbfeac532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ebiratide 10V, Negative-QTOFsplash10-0006-1000000009-eb27a1baf1eea32aa4862021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ebiratide 20V, Negative-QTOFsplash10-004l-8200000698-19104aa1442b0c13c3cf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ebiratide 40V, Negative-QTOFsplash10-004i-9220000000-81d4a0b4b1fb660faa8f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID10738966
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13966813
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 ]