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Showing metabocard for Carbetocin (HMDB0015402)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:51:58 UTC
HMDB IDHMDB0015402
Secondary Accession Numbers
  • HMDB15402
Metabolite Identification
Common NameCarbetocin
DescriptionCarbetocin is only found in individuals that have used or taken this drug. It is a drug used to control postpartum hemorrhage, bleeding after giving birth. It is an analogue of oxytocin, and its action is similar to that of oxytocin, it causes contraction of the uterus.Carbetocin binds to oxytocin receptors present on the smooth musculature of the uterus, resulting in rhythmic contractions of the uterus, increased frequency of existing contractions, and increased uterine tone. The oxytocin receptor content of the uterus is very low in the non-pregnant state, and increases during pregnancy, reaching a peak at the time of delivery.
Structure
Data?1582753293
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015402 (Carbetocin)

  Mrv0541 04191212172D          

 70 72  0  0  1  0            999 V2000
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M  END
Download

3D MOL for HMDB0015402 (Carbetocin)

HMDB0015402
     RDKit          3D
Carbetocin
138140  0  0  0  0  0  0  0  0999 V2000
   -8.0537   -4.8426    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0015402 (Carbetocin)

  Mrv0541 04191212172D          

 70 72  0  0  1  0            999 V2000
   16.6412  -10.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9133  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369  -10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4575  -10.2801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7296  -10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0017  -10.2801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2738  -10.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5459  -10.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180  -10.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9133   -9.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4107   -5.6215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7296   -8.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015402

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

> <INCHI_KEY>
NSTRIRCPWQHTIA-DTRKZRJBSA-N

> <FORMULA>
C45H69N11O12S

> <MOLECULAR_WEIGHT>
988.161

> <EXACT_MASS>
987.484787417

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
100.99727880204719

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-3.583771490000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.828812285449233

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.416484049165257

> <JCHEM_POLAR_SURFACE_AREA>
362.5099999999999

> <JCHEM_REFRACTIVITY>
250.18470000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbetocino

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015402 (Carbetocin)

HMDB0015402
     RDKit          3D
Carbetocin
138140  0  0  0  0  0  0  0  0999 V2000
   -8.0537   -4.8426    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7911   -3.9503   -1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -3.3809   -1.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3239   -4.3941   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1347   -2.0482   -0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7342   -1.7387   -0.7701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212   -0.8482   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -1.3895   -2.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786    0.6121   -1.7848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6644    1.1002   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8721    2.5622   -1.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7137    3.3636   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9346    4.7159   -0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3318    5.3734   -1.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5463    6.7454   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9431    7.4970   -2.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876    4.6004   -2.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2595    3.2369   -2.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    1.0541   -3.0499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.8384   -3.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    0.5104   -4.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    0.9855   -2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -0.1174   -2.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    0.3414   -2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -0.7153   -1.5377 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562   -0.4890    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9514   -1.4808    1.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2202   -0.9549    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -0.1816    2.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180   -1.2755    1.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -2.0954    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -2.8275    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232   -2.1726    1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185   -0.8674    1.9690 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4794    0.2378    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5786    1.3405    2.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1455    0.2768    0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8605    1.5145   -0.2131 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2860    1.3536    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1950    2.4941    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    3.7880    0.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5545    2.1612    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687    1.6508   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899    0.6025   -2.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    2.8067   -2.3693 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4335    2.8073   -3.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    4.1148   -4.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221    5.2218   -3.4833 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782    4.3093   -5.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0230   -1.8385    2.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452   -1.7321    2.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0098   -2.8552    2.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301   -0.5597    2.4278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2107   -0.0349    3.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.9986    4.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -0.5671    6.1801 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -2.2424    4.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.7650    1.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -0.5577    2.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620    0.5967    1.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -1.2469    2.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7505   -2.5855    3.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3422   -3.7148    2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423   -4.9464    3.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602   -6.0972    2.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540   -4.9422    4.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1564   -1.1018    1.8925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6451   -1.7813    0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8231   -2.3006    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -4.8945    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725   -4.6464    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1599   -5.9302   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5709   -3.1421   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0127   -4.5753   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4272   -3.0823   -2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535   -5.1009   -0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -3.9789   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6552    1.1721   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013    0.8385   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3772    0.6584   -2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    2.8877    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212    5.3509    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6136    8.3167   -2.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    6.9028   -3.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0750    8.0661   -3.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    5.0503   -3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4040    2.6519   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2463   -2.4300    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1068   -2.8636   -0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -1.5757   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0015402 (Carbetocin)

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  N   UNK     0      31.064 -20.005   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      29.705 -19.190   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.256 -20.005   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      26.987 -19.190   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      25.629 -20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.270 -19.190   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      22.911 -20.005   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      21.552 -19.190   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.194 -20.005   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      29.705 -17.650   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      25.629 -21.545   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      24.270 -17.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.629 -16.834   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.987 -17.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.552 -17.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.820 -16.744   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      20.284 -16.744   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      22.277 -15.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.737 -15.204   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.925 -17.468   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.567 -16.744   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      16.208 -17.468   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      14.849 -16.744   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.490 -17.468   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      12.132 -16.744   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      18.925 -19.008   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.567 -15.204   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0      18.925 -14.389   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0      18.925 -12.758   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.849 -15.204   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.490 -19.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.132 -19.824   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.132 -21.454   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      10.773 -19.099   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      12.132 -15.204   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.682 -14.389   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.490 -14.389   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.414 -15.204   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.055 -14.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.697 -15.204   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.338 -14.389   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       6.697 -16.744   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      10.682 -12.849   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.414 -10.493   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.682  -9.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.132 -10.493   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.132 -12.033   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.055  -9.678   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      17.567 -10.493   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      18.925  -9.678   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.284 -10.493   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.284 -12.033   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.849 -10.493   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      14.849 -12.033   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.208  -9.678   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      13.490  -9.678   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0      13.490 -12.758   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      16.208  -8.048   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.490  -8.048   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.849  -7.323   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.132  -7.323   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.132  -5.783   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.849  -5.783   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.490  -4.968   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      18.925  -8.048   0.000  0.00  0.00           O+0
HETATM   66  H   UNK     0      12.132  -8.953   0.000  0.00  0.00           H+0
HETATM   67  O   UNK     0      10.773  -4.968   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      25.629 -15.294   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.682  -8.138   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.682  -3.428   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8                                                            
CONECT   10    2                                                            
CONECT   11    5                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   68                                                  
CONECT   14   13                                                            
CONECT   15    8   16   17                                                  
CONECT   16   15   18                                                       
CONECT   17   15   19   20                                                  
CONECT   18   16   19                                                       
CONECT   19   17   18                                                       
CONECT   20   17   21   26                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   35                                                       
CONECT   26   20                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   52                                                       
CONECT   30   23                                                            
CONECT   31   24   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   25   36   37                                                  
CONECT   36   35   38   43                                                  
CONECT   37   35                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   36   47                                                       
CONECT   44   45   48                                                       
CONECT   45   44   46   69                                                  
CONECT   46   45   56   47   66                                             
CONECT   47   43   46   57                                                  
CONECT   48   44                                                            
CONECT   49   50   55                                                       
CONECT   50   49   51   65                                                  
CONECT   51   50   52                                                       
CONECT   52   29   51                                                       
CONECT   53   54   55   56                                                  
CONECT   54   53                                                            
CONECT   55   49   53   58                                                  
CONECT   56   46   53                                                       
CONECT   57   47                                                            
CONECT   58   55   60                                                       
CONECT   59   61   60                                                       
CONECT   60   58   59   63                                                  
CONECT   61   59   62                                                       
CONECT   62   61   64   67                                                  
CONECT   63   60   64                                                       
CONECT   64   62   63                                                       
CONECT   65   50                                                            
CONECT   66   46                                                            
CONECT   67   62   70                                                       
CONECT   68   13                                                            
CONECT   69   45                                                            
CONECT   70   67                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END
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3D PDB for HMDB0015402 (Carbetocin)

COMPND    HMDB0015402
HETATM    1  C1  UNL     1      -8.054  -4.843   0.155  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.791  -3.950  -1.033  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.439  -3.381  -1.146  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.324  -4.394  -1.175  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.135  -2.048  -0.551  1.00  0.00           C  
HETATM    6  N1  UNL     1      -4.734  -1.739  -0.770  1.00  0.00           N  
HETATM    7  C6  UNL     1      -4.121  -0.848  -1.652  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.287  -1.389  -2.479  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.279   0.612  -1.785  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.664   1.100  -1.642  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.872   2.562  -1.751  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.714   3.364  -0.609  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.935   4.716  -0.634  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.332   5.373  -1.806  1.00  0.00           C  
HETATM   15  O2  UNL     1      -6.546   6.745  -1.781  1.00  0.00           O  
HETATM   16  C13 UNL     1      -6.943   7.497  -2.881  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.488   4.600  -2.924  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.259   3.237  -2.877  1.00  0.00           C  
HETATM   19  N2  UNL     1      -3.733   1.054  -3.050  1.00  0.00           N  
HETATM   20  C16 UNL     1      -2.359   0.838  -3.416  1.00  0.00           C  
HETATM   21  O3  UNL     1      -2.079   0.510  -4.596  1.00  0.00           O  
HETATM   22  C17 UNL     1      -1.231   0.986  -2.464  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.245  -0.117  -2.702  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.196   0.341  -2.668  1.00  0.00           C  
HETATM   25  S1  UNL     1       2.170  -0.715  -1.538  1.00  0.00           S  
HETATM   26  C20 UNL     1       1.456  -0.489   0.140  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.951  -1.481   1.126  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.220  -0.955   1.742  1.00  0.00           C  
HETATM   29  O4  UNL     1       3.015  -0.182   2.735  1.00  0.00           O  
HETATM   30  N3  UNL     1       4.518  -1.276   1.298  1.00  0.00           N  
HETATM   31  C23 UNL     1       4.885  -2.095   0.183  1.00  0.00           C  
HETATM   32  C24 UNL     1       6.138  -2.827   0.668  1.00  0.00           C  
HETATM   33  C25 UNL     1       6.523  -2.173   1.962  1.00  0.00           C  
HETATM   34  C26 UNL     1       5.718  -0.867   1.969  1.00  0.00           C  
HETATM   35  C27 UNL     1       6.479   0.238   1.395  1.00  0.00           C  
HETATM   36  O5  UNL     1       6.579   1.341   2.087  1.00  0.00           O  
HETATM   37  N4  UNL     1       7.146   0.277   0.162  1.00  0.00           N  
HETATM   38  C28 UNL     1       7.860   1.515  -0.213  1.00  0.00           C  
HETATM   39  C29 UNL     1       9.286   1.354   0.360  1.00  0.00           C  
HETATM   40  C30 UNL     1      10.195   2.494   0.115  1.00  0.00           C  
HETATM   41  C31 UNL     1       9.720   3.788   0.721  1.00  0.00           C  
HETATM   42  C32 UNL     1      11.554   2.161   0.774  1.00  0.00           C  
HETATM   43  C33 UNL     1       7.969   1.651  -1.659  1.00  0.00           C  
HETATM   44  O6  UNL     1       7.690   0.603  -2.346  1.00  0.00           O  
HETATM   45  N5  UNL     1       8.346   2.807  -2.369  1.00  0.00           N  
HETATM   46  C34 UNL     1       8.434   2.807  -3.821  1.00  0.00           C  
HETATM   47  C35 UNL     1       8.849   4.115  -4.355  1.00  0.00           C  
HETATM   48  N6  UNL     1       9.122   5.222  -3.483  1.00  0.00           N  
HETATM   49  O7  UNL     1       8.978   4.309  -5.597  1.00  0.00           O  
HETATM   50  N7  UNL     1       1.023  -1.838   2.167  1.00  0.00           N  
HETATM   51  C36 UNL     1      -0.345  -1.732   2.287  1.00  0.00           C  
HETATM   52  O8  UNL     1      -1.010  -2.855   2.281  1.00  0.00           O  
HETATM   53  C37 UNL     1      -1.230  -0.560   2.428  1.00  0.00           C  
HETATM   54  C38 UNL     1      -1.211  -0.035   3.800  1.00  0.00           C  
HETATM   55  C39 UNL     1      -1.590  -0.999   4.853  1.00  0.00           C  
HETATM   56  N8  UNL     1      -1.851  -0.567   6.180  1.00  0.00           N  
HETATM   57  O9  UNL     1      -1.710  -2.242   4.668  1.00  0.00           O  
HETATM   58  N9  UNL     1      -2.474  -0.765   1.767  1.00  0.00           N  
HETATM   59  C40 UNL     1      -3.804  -0.558   2.006  1.00  0.00           C  
HETATM   60  O10 UNL     1      -4.262   0.597   1.518  1.00  0.00           O  
HETATM   61  C41 UNL     1      -4.915  -1.247   2.656  1.00  0.00           C  
HETATM   62  C42 UNL     1      -4.751  -2.585   3.241  1.00  0.00           C  
HETATM   63  C43 UNL     1      -4.342  -3.715   2.388  1.00  0.00           C  
HETATM   64  C44 UNL     1      -4.242  -4.946   3.257  1.00  0.00           C  
HETATM   65  N10 UNL     1      -3.760  -6.097   2.572  1.00  0.00           N  
HETATM   66  O11 UNL     1      -4.554  -4.942   4.456  1.00  0.00           O  
HETATM   67  N11 UNL     1      -6.156  -1.102   1.892  1.00  0.00           N  
HETATM   68  C45 UNL     1      -6.645  -1.781   0.796  1.00  0.00           C  
HETATM   69  O12 UNL     1      -7.823  -2.301   0.984  1.00  0.00           O  
HETATM   70  H1  UNL     1      -7.247  -4.895   0.884  1.00  0.00           H  
HETATM   71  H2  UNL     1      -9.073  -4.646   0.582  1.00  0.00           H  
HETATM   72  H3  UNL     1      -8.160  -5.930  -0.195  1.00  0.00           H  
HETATM   73  H4  UNL     1      -8.571  -3.142  -1.105  1.00  0.00           H  
HETATM   74  H5  UNL     1      -8.013  -4.575  -1.953  1.00  0.00           H  
HETATM   75  H6  UNL     1      -6.427  -3.082  -2.328  1.00  0.00           H  
HETATM   76  H7  UNL     1      -5.454  -5.101  -0.329  1.00  0.00           H  
HETATM   77  H8  UNL     1      -4.316  -3.979  -1.214  1.00  0.00           H  
HETATM   78  H9  UNL     1      -5.473  -5.047  -2.079  1.00  0.00           H  
HETATM   79  H10 UNL     1      -6.763  -1.341  -1.252  1.00  0.00           H  
HETATM   80  H11 UNL     1      -4.114  -2.340  -0.133  1.00  0.00           H  
HETATM   81  H12 UNL     1      -3.655   1.172  -1.027  1.00  0.00           H  
HETATM   82  H13 UNL     1      -6.101   0.838  -0.629  1.00  0.00           H  
HETATM   83  H14 UNL     1      -6.377   0.658  -2.376  1.00  0.00           H  
HETATM   84  H15 UNL     1      -5.402   2.888   0.336  1.00  0.00           H  
HETATM   85  H16 UNL     1      -5.821   5.351   0.237  1.00  0.00           H  
HETATM   86  H17 UNL     1      -7.614   8.317  -2.481  1.00  0.00           H  
HETATM   87  H18 UNL     1      -7.491   6.903  -3.644  1.00  0.00           H  
HETATM   88  H19 UNL     1      -6.075   8.066  -3.321  1.00  0.00           H  
HETATM   89  H20 UNL     1      -6.792   5.050  -3.849  1.00  0.00           H  
HETATM   90  H21 UNL     1      -6.404   2.652  -3.789  1.00  0.00           H  
HETATM   91  H22 UNL     1      -4.347   1.539  -3.721  1.00  0.00           H  
HETATM   92  H23 UNL     1      -0.764   1.996  -2.533  1.00  0.00           H  
HETATM   93  H24 UNL     1      -1.642   0.896  -1.433  1.00  0.00           H  
HETATM   94  H25 UNL     1      -0.375  -0.877  -1.901  1.00  0.00           H  
HETATM   95  H26 UNL     1      -0.481  -0.652  -3.650  1.00  0.00           H  
HETATM   96  H27 UNL     1       1.602   0.361  -3.690  1.00  0.00           H  
HETATM   97  H28 UNL     1       1.195   1.371  -2.229  1.00  0.00           H  
HETATM   98  H29 UNL     1       0.367  -0.724  -0.029  1.00  0.00           H  
HETATM   99  H30 UNL     1       1.637   0.564   0.381  1.00  0.00           H  
HETATM  100  H31 UNL     1       2.246  -2.430   0.602  1.00  0.00           H  
HETATM  101  H32 UNL     1       4.107  -2.864  -0.055  1.00  0.00           H  
HETATM  102  H33 UNL     1       5.078  -1.576  -0.756  1.00  0.00           H  
HETATM  103  H34 UNL     1       6.898  -2.830  -0.109  1.00  0.00           H  
HETATM  104  H35 UNL     1       5.824  -3.880   0.934  1.00  0.00           H  
HETATM  105  H36 UNL     1       6.161  -2.765   2.839  1.00  0.00           H  
HETATM  106  H37 UNL     1       7.597  -2.008   2.102  1.00  0.00           H  
HETATM  107  H38 UNL     1       5.540  -0.654   3.051  1.00  0.00           H  
HETATM  108  H39 UNL     1       7.160  -0.507  -0.484  1.00  0.00           H  
HETATM  109  H40 UNL     1       7.465   2.391   0.282  1.00  0.00           H  
HETATM  110  H41 UNL     1       9.177   1.258   1.484  1.00  0.00           H  
HETATM  111  H42 UNL     1       9.739   0.398   0.033  1.00  0.00           H  
HETATM  112  H43 UNL     1      10.410   2.684  -0.960  1.00  0.00           H  
HETATM  113  H44 UNL     1      10.433   4.133   1.533  1.00  0.00           H  
HETATM  114  H45 UNL     1       9.703   4.633  -0.027  1.00  0.00           H  
HETATM  115  H46 UNL     1       8.690   3.736   1.120  1.00  0.00           H  
HETATM  116  H47 UNL     1      12.356   2.104  -0.017  1.00  0.00           H  
HETATM  117  H48 UNL     1      11.515   1.174   1.233  1.00  0.00           H  
HETATM  118  H49 UNL     1      11.813   2.920   1.541  1.00  0.00           H  
HETATM  119  H50 UNL     1       8.567   3.724  -1.913  1.00  0.00           H  
HETATM  120  H51 UNL     1       9.142   2.026  -4.134  1.00  0.00           H  
HETATM  121  H52 UNL     1       7.389   2.590  -4.175  1.00  0.00           H  
HETATM  122  H53 UNL     1      10.084   5.533  -3.306  1.00  0.00           H  
HETATM  123  H54 UNL     1       8.339   5.728  -3.018  1.00  0.00           H  
HETATM  124  H55 UNL     1       1.528  -2.295   3.009  1.00  0.00           H  
HETATM  125  H56 UNL     1      -0.628   0.257   1.828  1.00  0.00           H  
HETATM  126  H57 UNL     1      -0.147   0.264   4.054  1.00  0.00           H  
HETATM  127  H58 UNL     1      -1.777   0.911   3.948  1.00  0.00           H  
HETATM  128  H59 UNL     1      -1.491  -1.114   6.971  1.00  0.00           H  
HETATM  129  H60 UNL     1      -2.399   0.290   6.341  1.00  0.00           H  
HETATM  130  H61 UNL     1      -2.278  -1.189   0.771  1.00  0.00           H  
HETATM  131  H62 UNL     1      -5.077  -0.595   3.597  1.00  0.00           H  
HETATM  132  H63 UNL     1      -4.267  -2.611   4.242  1.00  0.00           H  
HETATM  133  H64 UNL     1      -5.837  -2.872   3.548  1.00  0.00           H  
HETATM  134  H65 UNL     1      -3.486  -3.626   1.748  1.00  0.00           H  
HETATM  135  H66 UNL     1      -5.201  -3.998   1.691  1.00  0.00           H  
HETATM  136  H67 UNL     1      -4.251  -7.000   2.717  1.00  0.00           H  
HETATM  137  H68 UNL     1      -2.939  -6.089   1.932  1.00  0.00           H  
HETATM  138  H69 UNL     1      -6.814  -0.317   2.258  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   19   81
CONECT   10   11   82   83
CONECT   11   12   12   18
CONECT   12   13   84
CONECT   13   14   14   85
CONECT   14   15   17
CONECT   15   16
CONECT   16   86   87   88
CONECT   17   18   18   89
CONECT   18   90
CONECT   19   20   91
CONECT   20   21   21   22
CONECT   22   23   92   93
CONECT   23   24   94   95
CONECT   24   25   96   97
CONECT   25   26
CONECT   26   27   98   99
CONECT   27   28   50  100
CONECT   28   29   29   30
CONECT   30   31   34
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107
CONECT   35   36   36   37
CONECT   37   38  108
CONECT   38   39   43  109
CONECT   39   40  110  111
CONECT   40   41   42  112
CONECT   41  113  114  115
CONECT   42  116  117  118
CONECT   43   44   44   45
CONECT   45   46  119
CONECT   46   47  120  121
CONECT   47   48   49   49
CONECT   48  122  123
CONECT   50   51  124
CONECT   51   52   52   53
CONECT   53   54   58  125
CONECT   54   55  126  127
CONECT   55   56   57   57
CONECT   56  128  129
CONECT   58   59  130
CONECT   59   60   60   61
CONECT   61   62   67  131
CONECT   62   63  132  133
CONECT   63   64  134  135
CONECT   64   65   66   66
CONECT   65  136  137
CONECT   67   68  138
CONECT   68   69   69
END
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SMILES for HMDB0015402 (Carbetocin)

[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
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INCHI for HMDB0015402 (Carbetocin)

InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Butanoic acid-2-(O-methyl-L-tyrosine)-1-carbaoxytocinChEBI
1-Butyric acid-2-(3-(p-methoxyphenyl)-L-alanine)oxytocinChEBI
CarbetocinoChEBI
CarbetocinumChEBI
Deamino-2-O-methyltyrosine-1-carbaoxytocinChEBI
1-Butanoate-2-(O-methyl-L-tyrosine)-1-carbaoxytocinGenerator
1-Butyrate-2-(3-(p-methoxyphenyl)-L-alanine)oxytocinGenerator
1-Deamino-1-monocarba-2-(tyr(ome))-oxytocinHMDB
DepotocinHMDB
DcomotHMDB
Chemical FormulaC45H69N11O12S
Average Molecular Weight988.161
Monoisotopic Molecular Weight987.484787417
IUPAC Name(2S)-2-{[(2S)-1-[(3R,6S,9S,12S,15S)-12-[(2S)-butan-2-yl]-9-(2-carbamoylethyl)-6-(carbamoylmethyl)-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosane-3-carbonyl]pyrrolidin-2-yl]formamido}-N-(carbamoylmethyl)-4-methylpentanamide
Traditional Namecarbetocino
CAS Registry Number37025-55-1
SMILES
[H][C@]1(NC(=O)[C@H](CC2=CC=C(OC)C=C2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
InChI Identifier
InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1
InChI KeyNSTRIRCPWQHTIA-DTRKZRJBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentAminotoluenes
Alternative Parents
Substituents
  • Aminotoluene
  • Aniline or substituted anilines
  • Chlorobenzene
  • Fluorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Secondary amine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organohalogen compound
  • Organochloride
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 Solubility0.026 g/LNot Available
LogP-2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01282 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01282 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01282
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16736854
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCarbetocin
METLIN IDNot Available
PubChem Compound16681432
PDB IDNot Available
ChEBI ID59204
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 ReferencesNot Available

Enzymes

Enzyme Details
1. 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
References
  1. Engstrom T, Barth T, Melin P, Vilhardt H: Oxytocin receptor binding and uterotonic activity of carbetocin and its metabolites following enzymatic degradation. Eur J Pharmacol. 1998 Aug 21;355(2-3):203-10. [PubMed:9760035 ]
  2. Gimpl G, Postina R, Fahrenholz F, Reinheimer T: Binding domains of the oxytocin receptor for the selective oxytocin receptor antagonist barusiban in comparison to the agonists oxytocin and carbetocin. Eur J Pharmacol. 2005 Mar 7;510(1-2):9-16. [PubMed:15740719 ]
  3. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]