Hmdb loader

Showing metabocard for Octreotide (HMDB0014262)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:48 UTC
Update Date2022-03-07 02:51:34 UTC
HMDB IDHMDB0014262
Secondary Accession Numbers
  • HMDB14262
Metabolite Identification
Common NameOctreotide
DescriptionOctreotide is only found in individuals that have used or taken this drug. It is the acetate salt of a cyclic octapeptide. It is a long-acting octapeptide with pharmacologic properties mimicking those of the natural hormone somatostatin.Octreotide binds to somatostatin receptors. These receptors are coupled via pertussis toxin sensitive G proteins which lead to inhibition of adenylyl cyclase. Octreotide binding to these receptors also stimulates phosphotyrosine phosphatase and activation of the Na(+)/H(+) exchanger via pertussis toxin insensitive G proteins.
Structure
Data?1582753164
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014262 (Octreotide)

[NO NAME]
  Mrv0541 04221221592D          
Created with ChemWriter - http://chemwriter.com
 71 75  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0014262 (Octreotide)

HMDB0014262
     RDKit          3D
Octreotide
137141  0  0  0  0  0  0  0  0999 V2000
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 69137  1  0
M  END
Download

3D SDF for HMDB0014262 (Octreotide)

[NO NAME]
  Mrv0541 04221221592D          
Created with ChemWriter - http://chemwriter.com
 71 75  0  0  1  0            999 V2000
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 66 67  1  0  0  0  0
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 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014262

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
DEQANNDTNATYII-RRCPSWKPSA-N

> <FORMULA>
C49H66N10O10S2

> <MOLECULAR_WEIGHT>
1019.239

> <EXACT_MASS>
1018.440479762

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
105.27526217411165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-1.4112649113972529

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.802606911063746

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.401008168102587

> <JCHEM_PKA_STRONGEST_BASIC>
10.173664169156496

> <JCHEM_POLAR_SURFACE_AREA>
332.22

> <JCHEM_REFRACTIVITY>
269.76959999999985

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0014262 (Octreotide)

HMDB0014262
     RDKit          3D
Octreotide
137141  0  0  0  0  0  0  0  0999 V2000
   -5.5065   -2.9564    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -1.5270    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2192   -0.7938    2.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027   -1.4997    0.5449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2931   -0.2133    0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    1.0363    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    1.4167   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    2.0482    1.0250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7009    2.4083    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117    2.9216   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5984    4.1740   -0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2547    4.5426   -2.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6755    4.7504   -2.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4267    3.2295    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309    3.3323    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077    4.0646    2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    2.6876    0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3364    3.6668   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    4.4766   -1.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    4.1361   -2.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3730    5.0596   -3.3821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    6.0005   -2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3805    7.1367   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549    7.9838   -1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    7.6459   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    6.4954   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    5.6424   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1786    1.7906    0.9163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612    1.8810    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    2.2272    2.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    1.6624    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1854    2.9412    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    3.5643    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120    3.1913    2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635    3.7551    3.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    4.7194    3.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    5.0887    3.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    4.5231    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.9705   -0.8062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -0.4543   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862   -0.8800   -1.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   -1.4003   -0.1572 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4525   -1.1710   -0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594   -2.1685   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -3.3578   -0.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8970   -1.8551   -0.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1803   -0.4512   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7312   -2.5732   -1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -2.2214   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0474   -2.8771   -0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3846   -2.5080   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8770   -1.4776   -0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0158   -0.7991   -1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943   -1.1650   -1.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -1.5728    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -3.3277    1.5122 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -3.9523   -0.2369 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -3.1253   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159   -3.8557   -0.9768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3507   -5.0358   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -5.0670    0.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -6.2321   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -7.4266    0.4135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0523   -8.1307    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -9.2462    1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -8.3434   -0.6279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3714   -9.5335    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -7.5713   -1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -2.9095   -1.3881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8626   -2.3308   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -2.5043   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7025   -3.3338    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7445   -3.5821    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4554   -2.8823    2.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627   -1.2554    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -1.0522    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -2.0095    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.2697   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230    1.5847    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9731    3.1509    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045    1.4959    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176    2.1264   -1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3018    3.1934   -0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    4.1095   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    4.9932   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7213    5.4382   -2.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9950    3.7071   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8951    5.6753   -2.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9608    4.8892   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    4.1400    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    2.0036   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    4.3798   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    3.1605   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593    3.2643   -3.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    5.0157   -4.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    7.3919   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    8.8680   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    8.3168    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    6.2590    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205    0.9204    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139    0.9789    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    3.6164   -0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1220    2.6928   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099    2.4162    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2239    3.4091    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296    5.1739    4.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    5.8593    3.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    4.8259    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.5748   -1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.4232   -0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.1591    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193   -2.2089    0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0426   -0.0701   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    0.1015    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6527   -3.6936   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185   -2.3334   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183   -3.6897    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0707   -3.0448    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9235   -1.1441   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4024    0.0233   -2.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0133   -0.6301   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4918   -0.9607    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -1.2842    2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -3.0915    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843   -2.0732   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -4.2561   -1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7040   -2.6005   -2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END
Download

PDB for HMDB0014262 (Octreotide)

HEADER    PROTEIN                                 22-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: [NO NAME]                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-12         0                                  
HETATM    1  C   UNK     0      14.404  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.404  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.763  -3.895   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      15.763  -6.885   0.000  0.00  0.00           N+0
HETATM    5  S   UNK     0      11.777  -6.160   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      13.045  -6.885   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.045  -3.895   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.299  -6.885   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.031  -6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.031  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      19.658  -6.160   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      18.299  -8.425   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      20.926  -6.885   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.658  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.031  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.763  -8.425   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.031 -10.690   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      15.763 -11.414   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      20.926 -16.034   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      19.658 -15.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.299 -11.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.658 -13.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.299 -12.954   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.404 -13.770   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.759 -14.223   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.763 -13.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.494 -15.219   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.404 -10.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.045 -12.954   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.034 -15.581   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.045 -11.414   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.404  -9.240   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      11.777 -10.690   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      13.498 -16.397   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.487 -16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.951 -17.756   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.491 -18.118   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.418 -11.414   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.150 -10.690   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.418 -12.954   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.791 -11.414   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       9.150  -9.240   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       7.791 -12.954   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.150 -13.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.522 -13.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.522 -15.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.150 -15.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.791 -16.034   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.791  -8.425   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.791  -6.885   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.522  -9.240   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       6.522  -6.160   0.000  0.00  0.00           N+0
HETATM   53  S   UNK     0      10.418  -6.885   0.000  0.00  0.00           S+0
HETATM   54  C   UNK     0       9.150  -6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.164  -6.885   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.895  -6.160   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       5.164  -8.425   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.895  -4.620   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       2.627  -6.885   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       2.627  -3.895   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.268  -4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.627  -2.355   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.268  -1.631   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.000  -3.895   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.000  -2.355   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.045  -2.355   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.404  -1.540   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      15.763  -2.355   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      11.686  -1.540   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      11.686   0.000   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.418  -2.355   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    6                                                  
CONECT    3    1                                                            
CONECT    4    2    9                                                       
CONECT    5    6   53                                                       
CONECT    6    2    5                                                       
CONECT    7    1   66                                                       
CONECT    8    9   11   12                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9                                                            
CONECT   11    8   13   14                                                  
CONECT   12    8   15                                                       
CONECT   13   11                                                            
CONECT   14   11                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   28                                                       
CONECT   19   20                                                            
CONECT   20   19   22                                                       
CONECT   21   17   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22                                                       
CONECT   24   26   27   29                                                  
CONECT   25   26   30                                                       
CONECT   26   24   25                                                       
CONECT   27   24   30   34                                                  
CONECT   28   18   31   32                                                  
CONECT   29   24   31                                                       
CONECT   30   25   27   35                                                  
CONECT   31   28   29   33                                                  
CONECT   32   28                                                            
CONECT   33   31   38                                                       
CONECT   34   27   36                                                       
CONECT   35   30   37                                                       
CONECT   36   34   37                                                       
CONECT   37   35   36                                                       
CONECT   38   33   39   40                                                  
CONECT   39   38   41   42                                                  
CONECT   40   38                                                            
CONECT   41   39   43                                                       
CONECT   42   39   49                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43   47                                                       
CONECT   45   43   46                                                       
CONECT   46   45   48                                                       
CONECT   47   44   48                                                       
CONECT   48   46   47                                                       
CONECT   49   42   50   51                                                  
CONECT   50   49   52   54                                                  
CONECT   51   49                                                            
CONECT   52   50   55                                                       
CONECT   53    5   54                                                       
CONECT   54   50   53                                                       
CONECT   55   52   56   57                                                  
CONECT   56   55   58   59                                                  
CONECT   57   55                                                            
CONECT   58   56   60                                                       
CONECT   59   56                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60   64                                                       
CONECT   62   60   63                                                       
CONECT   63   62   65                                                       
CONECT   64   61   65                                                       
CONECT   65   63   64                                                       
CONECT   66    7   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  150    0
END
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3D PDB for HMDB0014262 (Octreotide)

COMPND    HMDB0014262
HETATM    1  C1  UNL     1      -5.507  -2.956   1.604  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.143  -1.527   1.172  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.219  -0.794   2.354  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.803  -1.500   0.545  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.293  -0.213   0.147  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.859   1.036   0.040  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.108   1.417  -1.190  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.247   2.048   1.025  1.00  0.00           C  
HETATM    9  C6  UNL     1      -5.701   2.408   0.954  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.212   2.922  -0.328  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.598   4.174  -0.867  1.00  0.00           C  
HETATM   12  C9  UNL     1      -6.255   4.543  -2.218  1.00  0.00           C  
HETATM   13  N2  UNL     1      -7.675   4.750  -2.052  1.00  0.00           N  
HETATM   14  N3  UNL     1      -3.427   3.230   1.098  1.00  0.00           N  
HETATM   15  C10 UNL     1      -2.031   3.332   1.110  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.508   4.065   2.020  1.00  0.00           O  
HETATM   17  C11 UNL     1      -1.065   2.688   0.186  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.336   3.667  -0.693  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.200   4.477  -1.569  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.536   4.136  -2.883  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.373   5.060  -3.382  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.609   6.001  -2.459  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.380   7.137  -2.511  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.455   7.984  -1.408  1.00  0.00           C  
HETATM   25  C18 UNL     1      -2.744   7.646  -0.292  1.00  0.00           C  
HETATM   26  C19 UNL     1      -1.972   6.495  -0.258  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.882   5.642  -1.332  1.00  0.00           C  
HETATM   28  N5  UNL     1      -0.179   1.791   0.916  1.00  0.00           N  
HETATM   29  C21 UNL     1       1.161   1.881   1.217  1.00  0.00           C  
HETATM   30  O4  UNL     1       1.413   2.227   2.447  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.384   1.662   0.439  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.185   2.941   0.216  1.00  0.00           C  
HETATM   33  C24 UNL     1       3.614   3.564   1.464  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.812   3.191   2.037  1.00  0.00           C  
HETATM   35  C26 UNL     1       5.263   3.755   3.207  1.00  0.00           C  
HETATM   36  C27 UNL     1       4.487   4.719   3.815  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.292   5.089   3.240  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.841   4.523   2.068  1.00  0.00           C  
HETATM   39  N6  UNL     1       2.253   0.970  -0.806  1.00  0.00           N  
HETATM   40  C30 UNL     1       2.288  -0.454  -0.976  1.00  0.00           C  
HETATM   41  O5  UNL     1       1.586  -0.880  -1.934  1.00  0.00           O  
HETATM   42  C31 UNL     1       3.040  -1.400  -0.157  1.00  0.00           C  
HETATM   43  N7  UNL     1       4.452  -1.171  -0.065  1.00  0.00           N  
HETATM   44  C32 UNL     1       5.459  -2.169  -0.143  1.00  0.00           C  
HETATM   45  O6  UNL     1       5.098  -3.358  -0.301  1.00  0.00           O  
HETATM   46  C33 UNL     1       6.897  -1.855  -0.044  1.00  0.00           C  
HETATM   47  N8  UNL     1       7.180  -0.451  -0.092  1.00  0.00           N  
HETATM   48  C34 UNL     1       7.731  -2.573  -1.080  1.00  0.00           C  
HETATM   49  C35 UNL     1       9.164  -2.221  -0.955  1.00  0.00           C  
HETATM   50  C36 UNL     1      10.047  -2.877  -0.132  1.00  0.00           C  
HETATM   51  C37 UNL     1      11.385  -2.508  -0.060  1.00  0.00           C  
HETATM   52  C38 UNL     1      11.877  -1.478  -0.803  1.00  0.00           C  
HETATM   53  C39 UNL     1      11.016  -0.799  -1.639  1.00  0.00           C  
HETATM   54  C40 UNL     1       9.694  -1.165  -1.710  1.00  0.00           C  
HETATM   55  C41 UNL     1       2.408  -1.573   1.218  1.00  0.00           C  
HETATM   56  S1  UNL     1       1.948  -3.328   1.512  1.00  0.00           S  
HETATM   57  S2  UNL     1       0.856  -3.952  -0.237  1.00  0.00           S  
HETATM   58  C42 UNL     1      -0.776  -3.125  -0.149  1.00  0.00           C  
HETATM   59  C43 UNL     1      -1.816  -3.856  -0.977  1.00  0.00           C  
HETATM   60  C44 UNL     1      -2.351  -5.036  -0.281  1.00  0.00           C  
HETATM   61  O7  UNL     1      -3.460  -5.067   0.296  1.00  0.00           O  
HETATM   62  N9  UNL     1      -1.575  -6.232  -0.259  1.00  0.00           N  
HETATM   63  C45 UNL     1      -2.061  -7.427   0.413  1.00  0.00           C  
HETATM   64  C46 UNL     1      -1.052  -8.131   1.239  1.00  0.00           C  
HETATM   65  O8  UNL     1      -1.646  -9.246   1.833  1.00  0.00           O  
HETATM   66  C47 UNL     1      -2.674  -8.343  -0.628  1.00  0.00           C  
HETATM   67  C48 UNL     1      -3.371  -9.534   0.012  1.00  0.00           C  
HETATM   68  O9  UNL     1      -3.715  -7.571  -1.206  1.00  0.00           O  
HETATM   69  N10 UNL     1      -2.804  -2.909  -1.388  1.00  0.00           N  
HETATM   70  C49 UNL     1      -3.863  -2.331  -0.709  1.00  0.00           C  
HETATM   71  O10 UNL     1      -5.043  -2.504  -1.184  1.00  0.00           O  
HETATM   72  H1  UNL     1      -4.702  -3.334   2.269  1.00  0.00           H  
HETATM   73  H2  UNL     1      -5.745  -3.582   0.746  1.00  0.00           H  
HETATM   74  H3  UNL     1      -6.455  -2.882   2.215  1.00  0.00           H  
HETATM   75  H4  UNL     1      -5.963  -1.255   0.471  1.00  0.00           H  
HETATM   76  H5  UNL     1      -4.508  -1.052   2.991  1.00  0.00           H  
HETATM   77  H6  UNL     1      -3.087  -2.010   1.246  1.00  0.00           H  
HETATM   78  H7  UNL     1      -2.249  -0.270  -0.151  1.00  0.00           H  
HETATM   79  H8  UNL     1      -4.123   1.585   2.066  1.00  0.00           H  
HETATM   80  H9  UNL     1      -5.973   3.151   1.753  1.00  0.00           H  
HETATM   81  H10 UNL     1      -6.305   1.496   1.247  1.00  0.00           H  
HETATM   82  H11 UNL     1      -6.318   2.126  -1.120  1.00  0.00           H  
HETATM   83  H12 UNL     1      -7.302   3.193  -0.137  1.00  0.00           H  
HETATM   84  H13 UNL     1      -4.528   4.109  -1.122  1.00  0.00           H  
HETATM   85  H14 UNL     1      -5.766   4.993  -0.141  1.00  0.00           H  
HETATM   86  H15 UNL     1      -5.721   5.438  -2.572  1.00  0.00           H  
HETATM   87  H16 UNL     1      -5.995   3.707  -2.897  1.00  0.00           H  
HETATM   88  H17 UNL     1      -7.895   5.675  -2.525  1.00  0.00           H  
HETATM   89  H18 UNL     1      -7.961   4.889  -1.060  1.00  0.00           H  
HETATM   90  H19 UNL     1      -3.971   4.140   1.165  1.00  0.00           H  
HETATM   91  H20 UNL     1      -1.586   2.004  -0.538  1.00  0.00           H  
HETATM   92  H21 UNL     1       0.199   4.380  -0.020  1.00  0.00           H  
HETATM   93  H22 UNL     1       0.462   3.160  -1.281  1.00  0.00           H  
HETATM   94  H23 UNL     1      -1.159   3.264  -3.378  1.00  0.00           H  
HETATM   95  H24 UNL     1      -2.766   5.016  -4.363  1.00  0.00           H  
HETATM   96  H25 UNL     1      -3.931   7.392  -3.383  1.00  0.00           H  
HETATM   97  H26 UNL     1      -4.075   8.868  -1.486  1.00  0.00           H  
HETATM   98  H27 UNL     1      -2.814   8.317   0.558  1.00  0.00           H  
HETATM   99  H28 UNL     1      -1.409   6.259   0.612  1.00  0.00           H  
HETATM  100  H29 UNL     1      -0.721   0.920   1.288  1.00  0.00           H  
HETATM  101  H30 UNL     1       3.014   0.979   1.126  1.00  0.00           H  
HETATM  102  H31 UNL     1       2.622   3.616  -0.448  1.00  0.00           H  
HETATM  103  H32 UNL     1       4.122   2.693  -0.361  1.00  0.00           H  
HETATM  104  H33 UNL     1       5.410   2.416   1.530  1.00  0.00           H  
HETATM  105  H34 UNL     1       6.224   3.409   3.604  1.00  0.00           H  
HETATM  106  H35 UNL     1       4.830   5.174   4.740  1.00  0.00           H  
HETATM  107  H36 UNL     1       2.667   5.859   3.720  1.00  0.00           H  
HETATM  108  H37 UNL     1       1.881   4.826   1.622  1.00  0.00           H  
HETATM  109  H38 UNL     1       2.129   1.575  -1.678  1.00  0.00           H  
HETATM  110  H39 UNL     1       2.940  -2.423  -0.620  1.00  0.00           H  
HETATM  111  H40 UNL     1       4.761  -0.159   0.066  1.00  0.00           H  
HETATM  112  H41 UNL     1       7.319  -2.209   0.946  1.00  0.00           H  
HETATM  113  H42 UNL     1       7.043  -0.070  -1.048  1.00  0.00           H  
HETATM  114  H43 UNL     1       6.756   0.101   0.674  1.00  0.00           H  
HETATM  115  H44 UNL     1       7.653  -3.694  -0.963  1.00  0.00           H  
HETATM  116  H45 UNL     1       7.419  -2.333  -2.116  1.00  0.00           H  
HETATM  117  H46 UNL     1       9.718  -3.690   0.473  1.00  0.00           H  
HETATM  118  H47 UNL     1      12.071  -3.045   0.604  1.00  0.00           H  
HETATM  119  H48 UNL     1      12.923  -1.144  -0.785  1.00  0.00           H  
HETATM  120  H49 UNL     1      11.402   0.023  -2.230  1.00  0.00           H  
HETATM  121  H50 UNL     1       9.013  -0.630  -2.369  1.00  0.00           H  
HETATM  122  H51 UNL     1       1.492  -0.961   1.237  1.00  0.00           H  
HETATM  123  H52 UNL     1       3.071  -1.284   2.029  1.00  0.00           H  
HETATM  124  H53 UNL     1      -1.042  -3.092   0.926  1.00  0.00           H  
HETATM  125  H54 UNL     1      -0.684  -2.073  -0.491  1.00  0.00           H  
HETATM  126  H55 UNL     1      -1.260  -4.256  -1.868  1.00  0.00           H  
HETATM  127  H56 UNL     1      -0.656  -6.227  -0.741  1.00  0.00           H  
HETATM  128  H57 UNL     1      -2.918  -7.111   1.054  1.00  0.00           H  
HETATM  129  H58 UNL     1      -0.180  -8.502   0.667  1.00  0.00           H  
HETATM  130  H59 UNL     1      -0.673  -7.518   2.091  1.00  0.00           H  
HETATM  131  H60 UNL     1      -0.968  -9.980   1.930  1.00  0.00           H  
HETATM  132  H61 UNL     1      -1.966  -8.718  -1.374  1.00  0.00           H  
HETATM  133  H62 UNL     1      -2.700 -10.398   0.143  1.00  0.00           H  
HETATM  134  H63 UNL     1      -4.248  -9.813  -0.637  1.00  0.00           H  
HETATM  135  H64 UNL     1      -3.821  -9.200   0.968  1.00  0.00           H  
HETATM  136  H65 UNL     1      -4.603  -7.896  -0.937  1.00  0.00           H  
HETATM  137  H66 UNL     1      -2.704  -2.601  -2.426  1.00  0.00           H  
CONECT    1    2   72   73   74
CONECT    2    3    4   75
CONECT    3   76
CONECT    4    5   70   77
CONECT    5    6   78
CONECT    6    7    7    8
CONECT    8    9   14   79
CONECT    9   10   80   81
CONECT   10   11   82   83
CONECT   11   12   84   85
CONECT   12   13   86   87
CONECT   13   88   89
CONECT   14   15   90
CONECT   15   16   16   17
CONECT   17   18   28   91
CONECT   18   19   92   93
CONECT   19   20   20   27
CONECT   20   21   94
CONECT   21   22   95
CONECT   22   23   23   27
CONECT   23   24   96
CONECT   24   25   25   97
CONECT   25   26   98
CONECT   26   27   27   99
CONECT   28   29  100
CONECT   29   30   30   31
CONECT   31   32   39  101
CONECT   32   33  102  103
CONECT   33   34   34   38
CONECT   34   35  104
CONECT   35   36   36  105
CONECT   36   37  106
CONECT   37   38   38  107
CONECT   38  108
CONECT   39   40  109
CONECT   40   41   41   42
CONECT   42   43   55  110
CONECT   43   44  111
CONECT   44   45   45   46
CONECT   46   47   48  112
CONECT   47  113  114
CONECT   48   49  115  116
CONECT   49   50   50   54
CONECT   50   51  117
CONECT   51   52   52  118
CONECT   52   53  119
CONECT   53   54   54  120
CONECT   54  121
CONECT   55   56  122  123
CONECT   56   57
CONECT   57   58
CONECT   58   59  124  125
CONECT   59   60   69  126
CONECT   60   61   61   62
CONECT   62   63  127
CONECT   63   64   66  128
CONECT   64   65  129  130
CONECT   65  131
CONECT   66   67   68  132
CONECT   67  133  134  135
CONECT   68  136
CONECT   69   70  137
CONECT   70   71   71
END
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SMILES for HMDB0014262 (Octreotide)

C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1
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INCHI for HMDB0014262 (Octreotide)

InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
OctrotideHMDB
Compound 201 995HMDB
SandostatineHMDB
Sandoz 201 995HMDB
SandostatinHMDB
Sandoz 201995HMDB
Sandoz 201-995HMDB
Compound 201-995HMDB
Compound 201995HMDB
Octreotide acetateHMDB
Octreotide acetate saltHMDB
(4R,7S,10S,13R,16S,19R)-19-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-6,9,12,15,18-pentahydroxy-7-(1-hydroxyethyl)-13-[(1H-indol-3-yl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboximidateGenerator
OctreotideMeSH
Chemical FormulaC49H66N10O10S2
Average Molecular Weight1019.239
Monoisotopic Molecular Weight1018.440479762
IUPAC Name(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
Traditional Name(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide
CAS Registry Number83150-76-9
SMILES
C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1
InChI Identifier
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29?,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1
InChI KeyDEQANNDTNATYII-RRCPSWKPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Cyclic alpha peptide
  • Phenylalanine or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Substituted pyrrole
  • Fatty amide
  • Fatty acyl
  • Heteroaromatic compound
  • Pyrrole
  • Amino acid or derivatives
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Lactam
  • Organic disulfide
  • Azacycle
  • Organoheterocyclic compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Primary aliphatic amine
  • Primary amine
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.012 g/LNot Available
LogP1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP0.42ALOGPS
logP-1.4ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.4ChemAxon
pKa (Strongest Basic)10.17ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area332.22 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity269.77 m³·mol⁻¹ChemAxon
Polarizability105.28 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]+300.95530932474
DeepCCS[M-H]-299.23130932474
DeepCCS[M-2H]-333.26430932474
DeepCCS[M+Na]+307.22530932474
AllCCS[M+H]+310.232859911
AllCCS[M+H-H2O]+310.932859911
AllCCS[M+NH4]+309.532859911
AllCCS[M+Na]+309.332859911
AllCCS[M-H]-236.132859911
AllCCS[M+Na-2H]-241.532859911
AllCCS[M+HCOO]-247.532859911

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, 2022.2.57 minutes32390414
Predicted by Siyang on May 30, 202215.2325 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.94 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid250.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2881.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid159.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid236.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid440.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid481.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1198.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1127.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid694.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1440.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid382.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid427.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate291.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA562.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water52.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 10V, Positive-QTOFsplash10-001i-3321012903-7c8eab8f1beb4afaffb52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 20V, Positive-QTOFsplash10-0ue9-5900000175-f303ffbfb6827990c5b82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 40V, Positive-QTOFsplash10-0fl0-0913331100-93a936b3ce1f0b40d4082016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 10V, Negative-QTOFsplash10-014i-1170000139-4c05920f8d843ed533e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 20V, Negative-QTOFsplash10-0fa5-2010120439-d6441e37ecfed8c37adb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 40V, Negative-QTOFsplash10-0ukc-6913223210-decadc5fa24af7d5ade62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 10V, Negative-QTOFsplash10-014i-9000000008-5ccc89453cdae21c20812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 20V, Negative-QTOFsplash10-06dj-2000000009-63367ff1a2d404b26b932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 40V, Negative-QTOFsplash10-006x-7900000072-b3946d99fea68e0bdcee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 10V, Positive-QTOFsplash10-014i-9200000001-43dd0d1cb54b9e4cc2842021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 20V, Positive-QTOFsplash10-0ul3-8400000079-d17587b780e7668727f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octreotide 40V, Positive-QTOFsplash10-0006-9700000000-589b2999c30497bce6dc2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00104 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00104 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 ID10482007
KEGG Compound IDC07306
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOctreotide
METLIN IDNot Available
PubChem Compound6400441
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. Uhl W, Anghelacopoulos SE, Friess H, Buchler MW: The role of octreotide and somatostatin in acute and chronic pancreatitis. Digestion. 1999;60 Suppl 2:23-31. [PubMed:10207228 ]

Enzymes

Enzyme Details
1. Myeloperoxidase
General function:
Involved in peroxidase activity
Specific function:
Part of the host defense system of polymorphonuclear leukocytes. It is responsible for microbicidal activity against a wide range of organisms. In the stimulated PMN, MPO catalyzes the production of hypohalous acids, primarily hypochlorous acid in physiologic situations, and other toxic intermediates that greatly enhance PMN microbicidal activity.
Gene Name:
MPO
Uniprot ID:
P05164
Molecular weight:
83867.71
References
  1. Alatas E, Alatas O, Colak O: Octreotide inhibits myeloperoxidase activity in rat uterus. Acta Obstet Gynecol Scand. 2000 Jul;79(7):524-7. [PubMed:10929949 ]
  2. Alatas E, Gunal O, Alatas O, Colak O: Octreotide prevents postoperative adhesion formation by suppressing peritoneal myeloperoxidase activity. Hepatogastroenterology. 2000 Jul-Aug;47(34):1034-6. [PubMed:11020872 ]
Enzyme Details
2. Somatostatin receptor type 2
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for somatostatins-14 and -28. This receptor is coupled via pertussis toxin sensitive G proteins to inhibition of adenylyl cyclase. In addition it stimulates phosphotyrosine phosphatase and PLC via pertussis toxin insensitive as well as sensitive G proteins. In RIN-5F cells, this receptor inhibits calcium entry by suppressing voltage dependent calcium-channels
Gene Name:
SSTR2
Uniprot ID:
P30874
Molecular weight:
41332.4
References
  1. Yim CB, Boerman OC, de Visser M, de Jong M, Dechesne AC, Rijkers DT, Liskamp RM: Versatile conjugation of octreotide to dendrimers by cycloaddition ("click") chemistry to yield high-affinity multivalent cyclic Peptide dendrimers. Bioconjug Chem. 2009 Jul;20(7):1323-31. doi: 10.1021/bc900052n. [PubMed:19537708 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]