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Showing metabocard for Oxytocin (HMDB0002865)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 15:12:15 UTC
Update Date2021-09-14 15:45:02 UTC
HMDB IDHMDB0002865
Secondary Accession Numbers
  • HMDB02865
Metabolite Identification
Common NameOxytocin
DescriptionOxytocin is a mammalian hormone that also acts as a neurotransmitter in the brain. In women, it is released mainly after distention of the cervix and vagina during labor, and after stimulation of the nipples, facilitating birth and breastfeeding, respectively. Oxytocin is released during orgasm in both sexes. In the brain, oxytocin is involved in social recognition and bonding, and might be involved in the formation of trust between people. -- Wikipedia ; In the pituitary gland, oxytocin is packaged in large, dense-core vesicles, where it is bound to neurophysin as shown in the inset of the figure; neurophysin is a large peptide fragment of the giant precursor protein molecule from which oxytocin is derived by enzymatic cleavage. -- Wikipedia ; Oxytocin is a peptide of nine amino acids (a nonapeptide). The sequence is cysteine - tyrosine - isoleucine - glutamine - asparagine - cysteine - proline - leucine - glycine (CYIQNCPLG). The cysteine residues form a sulfur bridge. Oxytocin has a molecular mass of 1007 daltons. One international unit (IU) of oxytocin is the equivalent of about 2 micrograms of pure peptide. -- Wikipedia ; Oxytocin has peripheral (hormonal) actions, and also has actions in the brain. The actions of oxytocin are mediated by specific, high affinity oxytocin receptors. The oxytocin receptor is a G-protein-coupled receptor which requires Mg2+ and cholesterol. It belongs to the rhodopsin-type (class I) group of G-protein-coupled receptors. -- Wikipedia .
Structure
Data?1582752257
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002865 (Oxytocin)


  Mrv0541 02231219362D          

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M  END
Download

3D MOL for HMDB0002865 (Oxytocin)

HMDB0002865
     RDKit          3D
Oxytocin
135137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0002865 (Oxytocin)


  Mrv0541 02231219362D          

 69 71  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0002865

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1

> <INCHI_KEY>
XNOPRXBHLZRZKH-MQYCRUOZSA-N

> <FORMULA>
C43H66N12O12S2

> <MOLECULAR_WEIGHT>
1007.187

> <EXACT_MASS>
1006.436457016

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
102.58198767603164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-4.997378735030211

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.388017499546232

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503690934058223

> <JCHEM_PKA_STRONGEST_BASIC>
7.65365553704242

> <JCHEM_POLAR_SURFACE_AREA>
399.5299999999999

> <JCHEM_REFRACTIVITY>
252.11140000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0002865 (Oxytocin)

HMDB0002865
     RDKit          3D
Oxytocin
135137  0  0  0  0  0  0  0  0999 V2000
   -7.5099    4.6021    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348    3.2138    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6213    2.7165   -0.8211 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0219    2.6599   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757    1.2661   -0.8654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0196    0.3658   -0.2316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8983   -0.9224    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6029   -1.8213   -0.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0842   -1.4525    1.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4687   -0.8794    2.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9153   -1.2476    2.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9510   -0.4516    2.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2392   -0.8486    2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5544   -2.0463    3.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8722   -2.3917    3.7230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4828   -2.8376    3.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1996   -2.4225    3.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6924   -1.4954    1.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832   -1.4824    1.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -2.3486    1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -0.5899    3.0585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9971   -1.4574    4.1979 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    0.2787    2.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -0.6242    2.0395 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    0.5683    1.7617 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235   -0.0804    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.0143   -0.0939 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9309    0.7735   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    1.7834   -1.8878 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.3817   -1.3705 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -1.7320   -0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9095   -2.5794   -2.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -1.6231   -3.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879   -0.4184   -2.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -0.6392   -1.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   -1.0929   -2.5496 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4833   -0.4221   -0.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -0.7260    0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5745    0.6219   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0135    0.6051    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5823    2.0301    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8420   -0.3128   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208   -1.2812    1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7116   -1.2828    1.9866 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9341   -1.8264    2.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7826   -2.3394    3.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3479   -1.1984    4.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918   -1.3483    5.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1924   -0.0571    3.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    2.1839   -0.4511 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177    2.4112   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6765    3.4237   -2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.7370   -2.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3563    1.2009   -3.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    0.1736   -3.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -0.0262   -5.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8482   -0.5843   -2.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    2.6133   -2.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    2.2480   -2.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    2.9957   -3.2524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.8990   -2.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6808    0.4199   -3.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776   -0.9370   -3.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0562   -1.3837   -4.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7074   -2.6361   -4.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647   -0.6991   -5.2519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753    1.0555   -0.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7343    1.2792   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7944    1.5569    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3656    4.5410   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9417    4.7807    1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855    5.3893    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5347    2.5990    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849    3.4593    1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0025    3.3716   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1209    1.7381   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7683    2.5964   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1452    3.5636   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0570    1.1004   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0177    0.7914   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3719   -2.5652    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    0.2216    2.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9044   -1.3664    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7635    0.4693    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1049   -0.2433    2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4679   -2.9156    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6914   -3.7634    4.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3523   -3.0637    3.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485   -1.5565    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090    0.1198    3.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -2.4584    3.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -1.1283    5.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3082    1.2128    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    0.5829    3.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -0.7984   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8335   -0.6893    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    1.4208    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937   -1.9350   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -2.0397   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9505   -2.9933   -2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6313   -3.3943   -1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -2.0403   -3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088   -1.3823   -3.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    0.5253   -2.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363   -0.0495    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2973   -1.4200   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0104    1.3106    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4441    0.9384   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2021    0.3798    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286    2.0751    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5208    2.3242   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9373    2.7142    0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2126   -0.9601   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4644    0.2880   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5418   -0.9012    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863   -1.9116    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0421   -3.1495    3.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7417   -2.7307    3.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -1.3148    5.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8768   -1.4794    6.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    2.9926    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.8409   -1.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6232    2.0550   -4.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0002865 (Oxytocin)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      29.239 -21.233   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      30.095 -22.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.305 -20.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.205 -20.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.540 -23.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.577 -22.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.552 -18.895   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      26.866 -20.609   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      31.645 -20.644   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      27.601 -24.192   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      30.360 -25.068   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      30.533 -18.543   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      27.477 -17.462   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.550 -25.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.913 -16.645   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0      25.840 -17.669   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0      25.019 -25.464   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.654 -27.123   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.660 -15.720   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      29.812 -15.779   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      25.163 -15.876   0.000  0.00  0.00           S+0
HETATM   22  N   UNK     0      23.761 -24.180   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      24.590 -26.650   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      28.032 -27.809   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      32.031 -14.130   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      34.134 -16.295   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.499 -15.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.841 -24.153   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.285 -29.304   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.404 -27.082   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.532 -12.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.543 -15.281   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.021 -13.753   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.264 -23.003   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.559 -10.842   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      30.155 -11.931   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      36.921 -16.293   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0      35.517 -13.898   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.170 -12.457   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      25.549 -13.300   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      21.887 -21.728   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      19.819 -22.988   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      30.740  -9.906   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      33.979 -10.000   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      24.040 -10.866   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0      21.933 -12.399   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      29.931  -8.459   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.911  -8.216   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.021  -9.282   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.854  -8.610   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      30.658  -7.267   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      35.323  -7.627   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.855  -8.275   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.475  -8.775   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      26.715  -9.659   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      27.504  -7.109   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      35.522  -6.134   0.000  0.00  0.00           N+0
HETATM   58  O   UNK     0      36.598  -8.580   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      21.538  -9.035   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      25.522  -7.520   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      26.183  -6.573   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.615  -6.066   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.538 -10.578   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      20.208  -8.275   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.856  -5.029   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.208 -11.339   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      18.898  -9.035   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      18.905 -10.578   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      17.575 -11.339   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10   11                                                  
CONECT    6    2    9                                                       
CONECT    7    3   12   13                                                  
CONECT    8    3                                                            
CONECT    9    4    6                                                       
CONECT   10    5   14                                                       
CONECT   11    5                                                            
CONECT   12    7   15                                                       
CONECT   13    7   16                                                       
CONECT   14   10   17   18                                                  
CONECT   15   12   19   20                                                  
CONECT   16   13   21                                                       
CONECT   17   14   22   23                                                  
CONECT   18   14   24                                                       
CONECT   19   15   25   26                                                  
CONECT   20   15                                                            
CONECT   21   16   27                                                       
CONECT   22   17   28                                                       
CONECT   23   17                                                            
CONECT   24   18   29   30                                                  
CONECT   25   19   31                                                       
CONECT   26   19   32                                                       
CONECT   27   21   33                                                       
CONECT   28   22   34                                                       
CONECT   29   24                                                            
CONECT   30   24                                                            
CONECT   31   25   35   36                                                  
CONECT   32   26   37   38                                                  
CONECT   33   27   39   40                                                  
CONECT   34   28   41   42                                                  
CONECT   35   31   43   44                                                  
CONECT   36   31                                                            
CONECT   37   32                                                            
CONECT   38   32                                                            
CONECT   39   33   45   46                                                  
CONECT   40   33                                                            
CONECT   41   34                                                            
CONECT   42   34                                                            
CONECT   43   35   47                                                       
CONECT   44   35   48                                                       
CONECT   45   39   49                                                       
CONECT   46   39                                                            
CONECT   47   43   50   51                                                  
CONECT   48   44   52                                                       
CONECT   49   45   53   54                                                  
CONECT   50   47   55   56                                                  
CONECT   51   47                                                            
CONECT   52   48   57   58                                                  
CONECT   53   49   59                                                       
CONECT   54   49   60   55                                                  
CONECT   55   50   54                                                       
CONECT   56   50   61   62                                                  
CONECT   57   52                                                            
CONECT   58   52                                                            
CONECT   59   53   63   64                                                  
CONECT   60   54                                                            
CONECT   61   56   65                                                       
CONECT   62   56                                                            
CONECT   63   59   66                                                       
CONECT   64   59   67                                                       
CONECT   65   61                                                            
CONECT   66   63   68                                                       
CONECT   67   64   68                                                       
CONECT   68   66   69   67                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END
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3D PDB for HMDB0002865 (Oxytocin)

COMPND    HMDB0002865
HETATM    1  C1  UNL     1      -7.510   4.602   0.458  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.835   3.214   0.573  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.621   2.717  -0.821  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.022   2.660  -1.461  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.076   1.266  -0.865  1.00  0.00           C  
HETATM    6  N1  UNL     1      -7.020   0.366  -0.232  1.00  0.00           N  
HETATM    7  C6  UNL     1      -6.898  -0.922   0.242  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.603  -1.821  -0.391  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.084  -1.452   1.368  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.469  -0.879   2.706  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.915  -1.248   2.949  1.00  0.00           C  
HETATM   12  C10 UNL     1      -8.951  -0.452   2.567  1.00  0.00           C  
HETATM   13  C11 UNL     1     -10.239  -0.849   2.832  1.00  0.00           C  
HETATM   14  C12 UNL     1     -10.554  -2.046   3.484  1.00  0.00           C  
HETATM   15  O2  UNL     1     -11.872  -2.392   3.723  1.00  0.00           O  
HETATM   16  C13 UNL     1      -9.483  -2.838   3.860  1.00  0.00           C  
HETATM   17  C14 UNL     1      -8.200  -2.422   3.585  1.00  0.00           C  
HETATM   18  N2  UNL     1      -4.692  -1.495   1.078  1.00  0.00           N  
HETATM   19  C15 UNL     1      -3.583  -1.482   1.913  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.646  -2.349   1.700  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.298  -0.590   3.059  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.997  -1.457   4.198  1.00  0.00           N  
HETATM   23  C17 UNL     1      -2.074   0.279   2.844  1.00  0.00           C  
HETATM   24  S1  UNL     1      -0.730  -0.624   2.039  1.00  0.00           S  
HETATM   25  S2  UNL     1       0.967   0.568   1.762  1.00  0.00           S  
HETATM   26  C18 UNL     1       2.124  -0.080   0.487  1.00  0.00           C  
HETATM   27  C19 UNL     1       2.907   1.014  -0.094  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.931   0.773  -1.090  1.00  0.00           C  
HETATM   29  O4  UNL     1       4.242   1.783  -1.888  1.00  0.00           O  
HETATM   30  N4  UNL     1       4.679  -0.382  -1.371  1.00  0.00           N  
HETATM   31  C21 UNL     1       4.662  -1.732  -0.852  1.00  0.00           C  
HETATM   32  C22 UNL     1       4.909  -2.579  -2.108  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.397  -1.623  -3.176  1.00  0.00           C  
HETATM   34  C24 UNL     1       5.788  -0.418  -2.366  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.094  -0.639  -1.749  1.00  0.00           C  
HETATM   36  O5  UNL     1       8.002  -1.093  -2.550  1.00  0.00           O  
HETATM   37  N5  UNL     1       7.483  -0.422  -0.421  1.00  0.00           N  
HETATM   38  C26 UNL     1       8.872  -0.726   0.013  1.00  0.00           C  
HETATM   39  C27 UNL     1       9.574   0.622  -0.103  1.00  0.00           C  
HETATM   40  C28 UNL     1      11.013   0.605   0.261  1.00  0.00           C  
HETATM   41  C29 UNL     1      11.582   2.030   0.093  1.00  0.00           C  
HETATM   42  C30 UNL     1      11.842  -0.313  -0.584  1.00  0.00           C  
HETATM   43  C31 UNL     1       8.821  -1.281   1.349  1.00  0.00           C  
HETATM   44  O6  UNL     1       7.712  -1.283   1.987  1.00  0.00           O  
HETATM   45  N6  UNL     1       9.934  -1.826   2.000  1.00  0.00           N  
HETATM   46  C32 UNL     1       9.783  -2.339   3.370  1.00  0.00           C  
HETATM   47  C33 UNL     1       9.348  -1.198   4.222  1.00  0.00           C  
HETATM   48  N7  UNL     1       9.092  -1.348   5.614  1.00  0.00           N  
HETATM   49  O7  UNL     1       9.192  -0.057   3.732  1.00  0.00           O  
HETATM   50  N8  UNL     1       2.096   2.184  -0.451  1.00  0.00           N  
HETATM   51  C34 UNL     1       1.318   2.411  -1.568  1.00  0.00           C  
HETATM   52  O8  UNL     1       1.677   3.424  -2.322  1.00  0.00           O  
HETATM   53  C35 UNL     1       0.124   1.737  -2.110  1.00  0.00           C  
HETATM   54  C36 UNL     1       0.356   1.201  -3.484  1.00  0.00           C  
HETATM   55  C37 UNL     1       1.338   0.174  -3.688  1.00  0.00           C  
HETATM   56  N9  UNL     1       1.821  -0.026  -5.044  1.00  0.00           N  
HETATM   57  O9  UNL     1       1.848  -0.584  -2.849  1.00  0.00           O  
HETATM   58  N10 UNL     1      -1.046   2.613  -2.071  1.00  0.00           N  
HETATM   59  C38 UNL     1      -2.335   2.248  -2.523  1.00  0.00           C  
HETATM   60  O10 UNL     1      -3.029   2.996  -3.252  1.00  0.00           O  
HETATM   61  C39 UNL     1      -2.914   0.899  -2.114  1.00  0.00           C  
HETATM   62  C40 UNL     1      -3.681   0.420  -3.263  1.00  0.00           C  
HETATM   63  C41 UNL     1      -4.278  -0.937  -3.012  1.00  0.00           C  
HETATM   64  C42 UNL     1      -5.056  -1.384  -4.204  1.00  0.00           C  
HETATM   65  N11 UNL     1      -5.707  -2.636  -4.161  1.00  0.00           N  
HETATM   66  O11 UNL     1      -5.165  -0.699  -5.252  1.00  0.00           O  
HETATM   67  N12 UNL     1      -3.475   1.055  -0.828  1.00  0.00           N  
HETATM   68  C43 UNL     1      -4.734   1.279  -0.276  1.00  0.00           C  
HETATM   69  O12 UNL     1      -4.794   1.557   1.008  1.00  0.00           O  
HETATM   70  H1  UNL     1      -8.366   4.541  -0.248  1.00  0.00           H  
HETATM   71  H2  UNL     1      -7.942   4.781   1.484  1.00  0.00           H  
HETATM   72  H3  UNL     1      -6.786   5.389   0.219  1.00  0.00           H  
HETATM   73  H4  UNL     1      -7.535   2.599   1.166  1.00  0.00           H  
HETATM   74  H5  UNL     1      -5.885   3.459   1.108  1.00  0.00           H  
HETATM   75  H6  UNL     1      -6.002   3.372  -1.436  1.00  0.00           H  
HETATM   76  H7  UNL     1      -8.121   1.738  -2.051  1.00  0.00           H  
HETATM   77  H8  UNL     1      -8.768   2.596  -0.627  1.00  0.00           H  
HETATM   78  H9  UNL     1      -8.145   3.564  -2.053  1.00  0.00           H  
HETATM   79  H10 UNL     1      -6.057   1.100  -1.978  1.00  0.00           H  
HETATM   80  H11 UNL     1      -8.018   0.791  -0.138  1.00  0.00           H  
HETATM   81  H12 UNL     1      -6.372  -2.565   1.497  1.00  0.00           H  
HETATM   82  H13 UNL     1      -6.365   0.222   2.770  1.00  0.00           H  
HETATM   83  H14 UNL     1      -5.904  -1.366   3.520  1.00  0.00           H  
HETATM   84  H15 UNL     1      -8.764   0.469   2.071  1.00  0.00           H  
HETATM   85  H16 UNL     1     -11.105  -0.243   2.541  1.00  0.00           H  
HETATM   86  H17 UNL     1     -12.468  -2.916   3.119  1.00  0.00           H  
HETATM   87  H18 UNL     1      -9.691  -3.763   4.362  1.00  0.00           H  
HETATM   88  H19 UNL     1      -7.352  -3.064   3.893  1.00  0.00           H  
HETATM   89  H20 UNL     1      -4.448  -1.557   0.032  1.00  0.00           H  
HETATM   90  H21 UNL     1      -4.109   0.120   3.300  1.00  0.00           H  
HETATM   91  H22 UNL     1      -3.119  -2.458   3.993  1.00  0.00           H  
HETATM   92  H23 UNL     1      -3.375  -1.128   5.091  1.00  0.00           H  
HETATM   93  H24 UNL     1      -2.308   1.213   2.301  1.00  0.00           H  
HETATM   94  H25 UNL     1      -1.676   0.583   3.861  1.00  0.00           H  
HETATM   95  H26 UNL     1       1.639  -0.798  -0.178  1.00  0.00           H  
HETATM   96  H27 UNL     1       2.833  -0.689   1.138  1.00  0.00           H  
HETATM   97  H28 UNL     1       3.527   1.421   0.828  1.00  0.00           H  
HETATM   98  H29 UNL     1       5.494  -1.935  -0.157  1.00  0.00           H  
HETATM   99  H30 UNL     1       3.693  -2.040  -0.402  1.00  0.00           H  
HETATM  100  H31 UNL     1       3.951  -2.993  -2.477  1.00  0.00           H  
HETATM  101  H32 UNL     1       5.631  -3.394  -1.906  1.00  0.00           H  
HETATM  102  H33 UNL     1       6.300  -2.040  -3.654  1.00  0.00           H  
HETATM  103  H34 UNL     1       4.609  -1.382  -3.929  1.00  0.00           H  
HETATM  104  H35 UNL     1       5.765   0.525  -2.962  1.00  0.00           H  
HETATM  105  H36 UNL     1       6.836  -0.049   0.282  1.00  0.00           H  
HETATM  106  H37 UNL     1       9.297  -1.420  -0.712  1.00  0.00           H  
HETATM  107  H38 UNL     1       9.010   1.311   0.581  1.00  0.00           H  
HETATM  108  H39 UNL     1       9.444   0.938  -1.157  1.00  0.00           H  
HETATM  109  H40 UNL     1      11.202   0.380   1.330  1.00  0.00           H  
HETATM  110  H41 UNL     1      12.629   2.075   0.394  1.00  0.00           H  
HETATM  111  H42 UNL     1      11.521   2.324  -0.988  1.00  0.00           H  
HETATM  112  H43 UNL     1      10.937   2.714   0.661  1.00  0.00           H  
HETATM  113  H44 UNL     1      11.213  -0.960  -1.246  1.00  0.00           H  
HETATM  114  H45 UNL     1      12.464   0.288  -1.265  1.00  0.00           H  
HETATM  115  H46 UNL     1      12.542  -0.901   0.038  1.00  0.00           H  
HETATM  116  H47 UNL     1      10.886  -1.912   1.568  1.00  0.00           H  
HETATM  117  H48 UNL     1       9.042  -3.150   3.401  1.00  0.00           H  
HETATM  118  H49 UNL     1      10.742  -2.731   3.740  1.00  0.00           H  
HETATM  119  H50 UNL     1       8.083  -1.315   5.894  1.00  0.00           H  
HETATM  120  H51 UNL     1       9.877  -1.479   6.262  1.00  0.00           H  
HETATM  121  H52 UNL     1       2.106   2.993   0.268  1.00  0.00           H  
HETATM  122  H53 UNL     1      -0.156   0.841  -1.465  1.00  0.00           H  
HETATM  123  H54 UNL     1      -0.670   0.909  -3.893  1.00  0.00           H  
HETATM  124  H55 UNL     1       0.623   2.055  -4.199  1.00  0.00           H  
HETATM  125  H56 UNL     1       1.990  -1.000  -5.380  1.00  0.00           H  
HETATM  126  H57 UNL     1       2.005   0.767  -5.689  1.00  0.00           H  
HETATM  127  H58 UNL     1      -0.912   3.570  -1.685  1.00  0.00           H  
HETATM  128  H59 UNL     1      -1.975   0.234  -2.074  1.00  0.00           H  
HETATM  129  H60 UNL     1      -4.471   1.079  -3.656  1.00  0.00           H  
HETATM  130  H61 UNL     1      -2.969   0.358  -4.162  1.00  0.00           H  
HETATM  131  H62 UNL     1      -3.471  -1.687  -2.769  1.00  0.00           H  
HETATM  132  H63 UNL     1      -4.964  -0.968  -2.166  1.00  0.00           H  
HETATM  133  H64 UNL     1      -6.720  -2.677  -4.004  1.00  0.00           H  
HETATM  134  H65 UNL     1      -5.152  -3.504  -4.293  1.00  0.00           H  
HETATM  135  H66 UNL     1      -2.691   0.997  -0.051  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    5   75
CONECT    4   76   77   78
CONECT    5    6   68   79
CONECT    6    7   80
CONECT    7    8    8    9
CONECT    9   10   18   81
CONECT   10   11   82   83
CONECT   11   12   12   17
CONECT   12   13   84
CONECT   13   14   14   85
CONECT   14   15   16
CONECT   15   86
CONECT   16   17   17   87
CONECT   17   88
CONECT   18   19   89
CONECT   19   20   20   21
CONECT   21   22   23   90
CONECT   22   91   92
CONECT   23   24   93   94
CONECT   24   25
CONECT   25   26
CONECT   26   27   95   96
CONECT   27   28   50   97
CONECT   28   29   29   30
CONECT   30   31   34
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104
CONECT   35   36   36   37
CONECT   37   38  105
CONECT   38   39   43  106
CONECT   39   40  107  108
CONECT   40   41   42  109
CONECT   41  110  111  112
CONECT   42  113  114  115
CONECT   43   44   44   45
CONECT   45   46  116
CONECT   46   47  117  118
CONECT   47   48   49   49
CONECT   48  119  120
CONECT   50   51  121
CONECT   51   52   52   53
CONECT   53   54   58  122
CONECT   54   55  123  124
CONECT   55   56   57   57
CONECT   56  125  126
CONECT   58   59  127
CONECT   59   60   60   61
CONECT   61   62   67  128
CONECT   62   63  129  130
CONECT   63   64  131  132
CONECT   64   65   66   66
CONECT   65  133  134
CONECT   67   68  135
CONECT   68   69   69
END
Download

SMILES for HMDB0002865 (Oxytocin)

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
Download

INCHI for HMDB0002865 (Oxytocin)

InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(Arg8)-vasopressinHMDB
(Arg8)-vasotocinHMDB
alpha-HypophamineHMDB
ArgipressinHMDB
Argpressin acetateHMDB
Biotinyl-(arg8)-vasopressinHMDB
Cys-tyr-ile-GLN-asn-cys-pro-arg-gly-NH2HMDB
Cys-tyr-ile-GLN-asn-cys-pro-leu-gly-NH2HMDB
Cys-tyr-ile-THR-asn-cys-gly-leu-gly-NH2HMDB
Cys-tyr-phe-GLN-asn-cys-pro-arg-gly-NH2HMDB
Cys-tyr-phe-GLN-asn-cys-pro-lys-gly-NH2HMDB
Disulfide bridge cys1-cys6HMDB
Gly-leu-pro-cHMDB
OcytocinHMDB
OXTHMDB
Oxytocin 10 usp units in dextrose 5%HMDB
Oxytocin 20 usp units in dextrose 5%HMDB
Oxytocin 5 usp units in dextrose 5%HMDB
Oxytocin acetateHMDB
Oxytocin injectionHMDB
PitocinHMDB
SyntocinonHMDB
(2S)-2-[({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentahydroxy-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-[(C-hydroxycarbonimidoyl)methyl]-16-[(4-hydroxyphenyl)methyl]-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carbonyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-N-[(C-hydroxycarbonimidoyl)methyl]-4-methylpentanimidateHMDB
Chemical FormulaC43H66N12O12S2
Average Molecular Weight1007.187
Monoisotopic Molecular Weight1006.436457016
IUPAC Name(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide
Traditional Name(2S)-2-({1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)-4-methylpentanamide
CAS Registry Number50-56-6
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCCC1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChI Identifier
InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31?,35-/m0/s1
InChI KeyXNOPRXBHLZRZKH-MQYCRUOZSA-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
  • Leucine or derivatives
  • Proline or derivatives
  • Macrolactam
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • N-acylpyrrolidine
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine-2-carboxamide
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Benzenoid
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Secondary carboxylic acid amide
  • Organic disulfide
  • Amino acid or derivatives
  • Primary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-Baker298.96530932474
[M-H]-MetCCS_train_neg294.97830932474
[M+H]+MetCCS_train_pos303.83330932474
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.055 g/LALOGPS
logP-0.69ALOGPS
logP-5ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)7.65ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area399.53 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity252.11 m³·mol⁻¹ChemAxon
Polarizability102.58 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]+302.930932474
DeepCCS[M-H]-301.04430932474
DeepCCS[M-2H]-334.93430932474
DeepCCS[M+Na]+308.74430932474
AllCCS[M+H]+305.532859911
AllCCS[M+H-H2O]+306.232859911
AllCCS[M+NH4]+304.832859911
AllCCS[M+Na]+304.632859911
AllCCS[M-H]-284.132859911
AllCCS[M+Na-2H]-289.432859911
AllCCS[M+HCOO]-295.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.75 minutes32390414
Predicted by Siyang on May 30, 202214.6098 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.52 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid341.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2759.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid131.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid209.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid156.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid135.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid393.5 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 Acid472.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1239.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1052.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid547.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1652.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid332.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid340.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate291.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA794.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water106.7 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 10V, Positive-QTOFsplash10-01w0-7211090007-02ded9f4fb62188bcd1c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 20V, Positive-QTOFsplash10-00di-9100000102-9932076684dd100467c12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 40V, Positive-QTOFsplash10-00di-9842101200-f6f6d97cad6b1952b9792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 10V, Negative-QTOFsplash10-00dr-9012104006-d088f89ac80bb947ef8c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 20V, Negative-QTOFsplash10-0kj6-3011011009-145137bb0cf8acc974082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 40V, Negative-QTOFsplash10-001l-6970111341-f07368f08e3e4bb508d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 10V, Negative-QTOFsplash10-0a4i-9000000002-0e271ec3ffcffeb3ba002021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 20V, Negative-QTOFsplash10-0a4u-9001000015-43fe697177f713ba1dde2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 40V, Negative-QTOFsplash10-0006-9500024454-88f21ec58b7e9cd96f8a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 10V, Positive-QTOFsplash10-0a4i-9000000002-f636a43bb80aae6d594f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 20V, Positive-QTOFsplash10-0a4l-4000000239-156bd2db8a73e819195e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Oxytocin 40V, Positive-QTOFsplash10-0a4i-9100002101-0b1da7f1f7e4c461135f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen Locations
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Locations
  • Adrenal Gland
  • Adrenal Medulla
  • Brain
  • Fibroblasts
  • Neuron
  • Ovary
  • Pancreas
  • Placenta
  • Platelet
  • Prostate
  • Skeletal Muscle
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000051 +/- 0.0000009 uMNot SpecifiedBothNormal details
UrineDetected and Quantified0.0000009 +/- 0.0000001 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.0000092 +/- 0.0000039 uMNot SpecifiedNot SpecifiedPrader-Willi syndrome details
Cerebrospinal Fluid (CSF)Detected and Quantified9.2e-06 +/- 3.9e-06 uMNot SpecifiedNot SpecifiedPrader-Willi syndrome details
Associated Disorders and Diseases
Disease References
Prader-Willi syndrome
  1. Martin A, State M, Anderson GM, Kaye WM, Hanchett JM, McConaha CW, North WG, Leckman JF: Cerebrospinal fluid levels of oxytocin in Prader-Willi syndrome: a preliminary report. Biol Psychiatry. 1998 Dec 15;44(12):1349-52. [PubMed:9861478 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023075
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC00746
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOxytocin
METLIN ID1691
PubChem Compound53477758
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDM02669
MarkerDB IDMDB00000404
Good Scents IDNot Available
References
Synthesis ReferenceZhou, Yiming. Method for preparation of oxytocin by solid phase synthesis. Faming Zhuanli Shenqing Gongkai Shuomingshu (2007), 20pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Ivell R, Furuya K, Brackmann B, Dawood Y, Khan-Dawood F: Expression of the oxytocin and vasopressin genes in human and baboon gonadal tissues. Endocrinology. 1990 Dec;127(6):2990-6. [PubMed:2249637 ]
  2. Wildt L, Kissler S, Licht P, Becker W: Sperm transport in the human female genital tract and its modulation by oxytocin as assessed by hysterosalpingoscintigraphy, hysterotonography, electrohysterography and Doppler sonography. Hum Reprod Update. 1998 Sep-Oct;4(5):655-66. [PubMed:10027619 ]
  3. Cassoni P, Marrocco T, Sapino A, Allia E, Bussolati G: Evidence of oxytocin/oxytocin receptor interplay in human prostate gland and carcinomas. Int J Oncol. 2004 Oct;25(4):899-904. [PubMed:15375538 ]
  4. Shimo T, Nishiike S, Masuoka M, Seki S, Tsuchida H: [Intraoperative anaphylactic shock induced by methylergometrine and oxytocin]. Masui. 2006 Apr;55(4):447-50. [PubMed:16634548 ]
  5. Lippert TH, Mueck AO, Seeger H, Pfaff A: Effects of oxytocin outside pregnancy. Horm Res. 2003;60(6):262-71. [PubMed:14646403 ]
  6. Legros JJ, Chiodera P, Geenen V: Inhibitory action of exogenous oxytocin on plasma cortisol in normal human subjects: evidence of action at the adrenal level. Neuroendocrinology. 1988 Aug;48(2):204-6. [PubMed:2851753 ]
  7. Gavrilenko VG, Stadnikov AA, Esipov VK, Mit'kin AF: [The use of oxytocin in the combined treatment of suppurative-necrotic lesions of the feet in diabetic patients]. Vestn Khir Im I I Grek. 2000;159(3):59-62. [PubMed:10983343 ]
  8. Ailamazyan EK, Petrishchev NN, Vivulanets EV, Maryutina LV, Mindukshev IV, Khachaturyan AR: Effects of oxytocin and prostaglandin F(2alpha) (enzaprost) on platelet aggregation. Bull Exp Biol Med. 2002 Nov;134(5):439-41. [PubMed:12802445 ]
  9. Arias F: Pharmacology of oxytocin and prostaglandins. Clin Obstet Gynecol. 2000 Sep;43(3):455-68. [PubMed:10949750 ]
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  12. Frayne J, Nicholson HD: Localization of oxytocin receptors in the human and macaque monkey male reproductive tracts: evidence for a physiological role of oxytocin in the male. Mol Hum Reprod. 1998 Jun;4(6):527-32. [PubMed:9665335 ]
  13. Gazvani MR, Luckas MJ, Drakeley AJ, Emery SJ, Alfirevic Z, Walkinshaw SA: Intraumbilical oxytocin for the management of retained placenta: a randomized controlled trial. Obstet Gynecol. 1998 Feb;91(2):203-7. [PubMed:9469276 ]
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Enzymes

Enzyme Details
1. Oxytocin-neurophysin 1
General function:
Involved in neurohypophyseal hormone activity
Specific function:
Oxytocin causes contraction of the smooth muscle of the uterus and of the mammary gland
Gene Name:
OXT
Uniprot ID:
P01178
Molecular weight:
12721.5
Enzyme Details
2. Oxytocin receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Receptor for oxytocin. The activity of this receptor is mediated by G proteins which activate a phosphatidylinositol- calcium second messenger system
Gene Name:
OXTR
Uniprot ID:
P30559
Molecular weight:
42771.0
Enzyme Details
3. Leucyl-cystinyl aminopeptidase
General function:
Involved in proteolysis
Specific function:
Release of an N-terminal amino acid, cleaves before cysteine, leucine as well as other amino acids. Degrades peptide hormones such as oxytocin, vasopressin and angiotensin III, and plays a role in maintaining homeostasis during pregnancy. May be involved in the inactivation of neuronal peptides in the brain. Cleaves Met-enkephalin and dynorphin. Binds angiotensin IV and may be the angiotensin IV receptor in the brain
Gene Name:
LNPEP
Uniprot ID:
Q9UIQ6
Molecular weight:
117348.1
Enzyme Details
4. Prolyl endopeptidase
General function:
Involved in serine-type endopeptidase activity
Specific function:
Cleaves peptide bonds on the C-terminal side of prolyl residues within peptides that are up to approximately 30 amino acids long
Gene Name:
PREP
Uniprot ID:
P48147
Molecular weight:
80698.9
Enzyme Details
5. Transcription factor MafF
General function:
Involved in DNA binding
Specific function:
Interacts with the upstream promoter region of the oxytocin receptor gene. May be a transcriptional enhancer in the up-regulation of the oxytocin receptor gene at parturition. Since it lacks a putative transactivation domain, it may behave as a transcriptional repressor when it dimerize among himself. May also serve as a transcriptional activator by dimerizing with other (usually larger) basic-zipper proteins and recruiting them to specific DNA-binding sites. May be involved in the cellular stress response
Gene Name:
MAFF
Uniprot ID:
Q9ULX9
Molecular weight:
17760.2
Enzyme Details
6. Oxytocin receptor
General function:
Involved in oxytocin receptor activity
Specific function:
Not Available
Gene Name:
OXTR
Uniprot ID:
A0T1J2
Molecular weight:
10410.1
Enzyme Details
7. Vasopressin-neurophysin
General function:
Involved in neurohypophyseal hormone activity
Specific function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q9UEW6
Molecular weight:
4312.0