Hmdb loader

Showing metabocard for Deltorphin (HMDB0250986)

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enzymes (1)transporters (1) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:08:59 UTC
Update Date2021-10-01 21:19:23 UTC
HMDB IDHMDB0250986
Secondary Accession NumbersNone
Metabolite Identification
Common NameDeltorphin
DescriptionDeltorphin 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. Based on a literature review a significant number of articles have been published on Deltorphin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deltorphin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deltorphin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250986 (Deltorphin)


  Mrv1652309112110092D          

 66 68  0  0  0  0            999 V2000
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0250986 (Deltorphin)

HMDB0250986
     RDKit          3D
Deltorphin
128130  0  0  0  0  0  0  0  0999 V2000
   -7.9451   -2.0187   -2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089   -1.1305   -3.5890 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986    0.6184   -3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    0.8334   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    0.3594   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    0.9759   -0.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3763    0.3199    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9349   -0.8440    1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5821    0.7649    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0071    0.1513   -0.1552 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7996   -1.0150    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4568   -2.1435   -0.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0998   -3.4169   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   -3.5391    0.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9629   -4.5217   -1.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1950   -0.6045    0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298   -1.4879    0.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5564    0.6261    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7418   -2.6811   -2.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4707    1.0874   -4.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5556   -1.6417   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3029   -3.4610   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -1.7430   -3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -3.2813   -3.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65128  1  0
M  END
Download

3D SDF for HMDB0250986 (Deltorphin)


  Mrv1652309112110092D          

 66 68  0  0  0  0            999 V2000
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5357  -12.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9837  -12.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3962  -11.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032  -11.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
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 52 53  1  0  0  0  0
 49 54  1  0  0  0  0
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 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
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 60 61  1  0  0  0  0
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 59 64  1  0  0  0  0
 62 65  1  0  0  0  0
 57 66  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250986

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)

> <INCHI_KEY>
BHSURCCZOBVHJJ-UHFFFAOYSA-N

> <FORMULA>
C44H62N10O10S2

> <MOLECULAR_WEIGHT>
955.16

> <EXACT_MASS>
954.409180584

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
98.7691228807652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-2.378665059108411

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.509391396830074

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6126750963508663

> <JCHEM_PKA_STRONGEST_BASIC>
7.769176060107049

> <JCHEM_POLAR_SURFACE_AREA>
329.92

> <JCHEM_REFRACTIVITY>
248.77089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250986 (Deltorphin)

HMDB0250986
     RDKit          3D
Deltorphin
128130  0  0  0  0  0  0  0  0999 V2000
   -7.9451   -2.0187   -2.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1089   -1.1305   -3.5890 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986    0.6184   -3.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9693    0.8334   -2.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3739    0.3594   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5833    0.9759   -0.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3763    0.3199    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0250986 (Deltorphin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      22.673 -23.870   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      21.339 -26.180   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      17.338 -23.870   0.000  0.00  0.00           S+0
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HETATM   14  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.672 -27.720   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      17.338 -25.410   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.337 -27.720   0.000  0.00  0.00           O+0
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HETATM   22  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -28.490   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      17.338 -28.490   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      25.340 -25.410   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.674 -27.720   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.674 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.267 -23.726   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      24.236 -22.582   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      25.006 -21.248   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      26.513 -21.568   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      29.341 -26.180   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      30.675 -23.870   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      33.342 -25.410   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      34.676 -27.720   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   52  S   UNK     0      33.342 -23.870   0.000  0.00  0.00           S+0
HETATM   53  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      37.343 -26.180   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      38.677 -23.870   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      44.011 -25.410   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      46.679 -28.490   0.000  0.00  0.00           O+0
HETATM   66  N   UNK     0      40.010 -27.720   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   30                                                       
CONECT   35   28   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   38   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   49   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   66                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63   59                                                       
CONECT   65   62                                                            
CONECT   66   57                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  136    0
END
Download

3D PDB for HMDB0250986 (Deltorphin)

COMPND    HMDB0250986
HETATM    1  C1  UNL     1      -7.945  -2.019  -2.274  1.00  0.00           C  
HETATM    2  S1  UNL     1      -7.109  -1.130  -3.589  1.00  0.00           S  
HETATM    3  C2  UNL     1      -6.899   0.618  -3.269  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.969   0.833  -2.133  1.00  0.00           C  
HETATM    5  C4  UNL     1      -6.374   0.359  -0.796  1.00  0.00           C  
HETATM    6  N1  UNL     1      -7.583   0.976  -0.266  1.00  0.00           N  
HETATM    7  C5  UNL     1      -8.376   0.320   0.712  1.00  0.00           C  
HETATM    8  O1  UNL     1      -7.935  -0.844   1.057  1.00  0.00           O  
HETATM    9  C6  UNL     1      -9.582   0.765   1.376  1.00  0.00           C  
HETATM   10  N2  UNL     1      -9.620   0.061   2.684  1.00  0.00           N  
HETATM   11  C7  UNL     1     -10.900   0.578   0.748  1.00  0.00           C  
HETATM   12  C8  UNL     1     -11.188   1.226  -0.525  1.00  0.00           C  
HETATM   13  C9  UNL     1     -10.994   0.572  -1.709  1.00  0.00           C  
HETATM   14  C10 UNL     1     -11.295   1.179  -2.911  1.00  0.00           C  
HETATM   15  C11 UNL     1     -11.798   2.454  -3.002  1.00  0.00           C  
HETATM   16  O2  UNL     1     -12.090   3.037  -4.207  1.00  0.00           O  
HETATM   17  C12 UNL     1     -11.993   3.112  -1.790  1.00  0.00           C  
HETATM   18  C13 UNL     1     -11.697   2.516  -0.613  1.00  0.00           C  
HETATM   19  C14 UNL     1      -5.239   0.769   0.152  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.413   1.680   0.990  1.00  0.00           O  
HETATM   21  N3  UNL     1      -4.005   0.108   0.081  1.00  0.00           N  
HETATM   22  C15 UNL     1      -2.935   0.488   0.987  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.315  -0.108   2.387  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.418  -1.570   2.292  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.546  -2.272   1.942  1.00  0.00           C  
HETATM   26  C19 UNL     1      -4.557  -3.666   1.852  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.423  -4.387   2.115  1.00  0.00           C  
HETATM   28  C21 UNL     1      -2.279  -3.704   2.468  1.00  0.00           C  
HETATM   29  C22 UNL     1      -2.287  -2.307   2.553  1.00  0.00           C  
HETATM   30  C23 UNL     1      -1.618  -0.008   0.627  1.00  0.00           C  
HETATM   31  O4  UNL     1      -1.428  -0.841  -0.328  1.00  0.00           O  
HETATM   32  N4  UNL     1      -0.407   0.377   1.305  1.00  0.00           N  
HETATM   33  C24 UNL     1       0.866  -0.142   1.007  1.00  0.00           C  
HETATM   34  C25 UNL     1       1.804  -0.218   2.146  1.00  0.00           C  
HETATM   35  C26 UNL     1       2.194   1.048   2.784  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.826   2.316   2.478  1.00  0.00           C  
HETATM   37  N5  UNL     1       2.484   3.121   3.353  1.00  0.00           N  
HETATM   38  C28 UNL     1       3.241   2.390   4.188  1.00  0.00           C  
HETATM   39  N6  UNL     1       3.053   1.118   3.827  1.00  0.00           N  
HETATM   40  C29 UNL     1       1.543   0.631  -0.157  1.00  0.00           C  
HETATM   41  O5  UNL     1       0.781   1.555  -0.612  1.00  0.00           O  
HETATM   42  N7  UNL     1       2.740   0.313  -0.554  1.00  0.00           N  
HETATM   43  C30 UNL     1       4.062  -0.034  -0.996  1.00  0.00           C  
HETATM   44  C31 UNL     1       4.464  -1.446  -0.834  1.00  0.00           C  
HETATM   45  C32 UNL     1       3.714  -2.486  -1.586  1.00  0.00           C  
HETATM   46  C33 UNL     1       3.737  -2.301  -3.087  1.00  0.00           C  
HETATM   47  C34 UNL     1       2.327  -2.774  -1.132  1.00  0.00           C  
HETATM   48  C35 UNL     1       5.094   0.849  -0.274  1.00  0.00           C  
HETATM   49  O6  UNL     1       4.605   1.697   0.490  1.00  0.00           O  
HETATM   50  N8  UNL     1       6.450   0.682  -0.490  1.00  0.00           N  
HETATM   51  C36 UNL     1       7.670   1.239  -0.102  1.00  0.00           C  
HETATM   52  C37 UNL     1       7.775   2.242   0.997  1.00  0.00           C  
HETATM   53  C38 UNL     1       7.105   3.549   0.836  1.00  0.00           C  
HETATM   54  S2  UNL     1       7.635   4.422  -0.670  1.00  0.00           S  
HETATM   55  C39 UNL     1       9.363   4.919  -0.639  1.00  0.00           C  
HETATM   56  C40 UNL     1       8.654   0.158   0.232  1.00  0.00           C  
HETATM   57  O7  UNL     1       8.183  -0.813   0.921  1.00  0.00           O  
HETATM   58  N9  UNL     1      10.007   0.151  -0.155  1.00  0.00           N  
HETATM   59  C41 UNL     1      10.800  -1.015   0.297  1.00  0.00           C  
HETATM   60  C42 UNL     1      10.457  -2.144  -0.657  1.00  0.00           C  
HETATM   61  C43 UNL     1      11.100  -3.417  -0.326  1.00  0.00           C  
HETATM   62  O8  UNL     1      11.803  -3.539   0.730  1.00  0.00           O  
HETATM   63  O9  UNL     1      10.963  -4.522  -1.145  1.00  0.00           O  
HETATM   64  C44 UNL     1      12.195  -0.605   0.301  1.00  0.00           C  
HETATM   65  N10 UNL     1      13.330  -1.488   0.169  1.00  0.00           N  
HETATM   66  O10 UNL     1      12.556   0.626   0.420  1.00  0.00           O  
HETATM   67  H1  UNL     1      -8.742  -2.681  -2.738  1.00  0.00           H  
HETATM   68  H2  UNL     1      -8.496  -1.326  -1.615  1.00  0.00           H  
HETATM   69  H3  UNL     1      -7.256  -2.700  -1.723  1.00  0.00           H  
HETATM   70  H4  UNL     1      -7.907   1.099  -3.092  1.00  0.00           H  
HETATM   71  H5  UNL     1      -6.471   1.087  -4.202  1.00  0.00           H  
HETATM   72  H6  UNL     1      -4.985   0.361  -2.380  1.00  0.00           H  
HETATM   73  H7  UNL     1      -5.809   1.956  -2.054  1.00  0.00           H  
HETATM   74  H8  UNL     1      -6.451  -0.723  -0.642  1.00  0.00           H  
HETATM   75  H9  UNL     1      -7.854   1.904  -0.619  1.00  0.00           H  
HETATM   76  H10 UNL     1      -9.527   1.854   1.695  1.00  0.00           H  
HETATM   77  H11 UNL     1      -9.728  -0.963   2.520  1.00  0.00           H  
HETATM   78  H12 UNL     1      -8.754   0.289   3.235  1.00  0.00           H  
HETATM   79  H13 UNL     1     -11.085  -0.551   0.625  1.00  0.00           H  
HETATM   80  H14 UNL     1     -11.684   0.842   1.530  1.00  0.00           H  
HETATM   81  H15 UNL     1     -10.622  -0.416  -1.743  1.00  0.00           H  
HETATM   82  H16 UNL     1     -11.136   0.637  -3.840  1.00  0.00           H  
HETATM   83  H17 UNL     1     -12.470   3.984  -4.215  1.00  0.00           H  
HETATM   84  H18 UNL     1     -12.397   4.125  -1.841  1.00  0.00           H  
HETATM   85  H19 UNL     1     -11.857   3.041   0.318  1.00  0.00           H  
HETATM   86  H20 UNL     1      -3.822  -0.659  -0.608  1.00  0.00           H  
HETATM   87  H21 UNL     1      -2.981   1.537   1.169  1.00  0.00           H  
HETATM   88  H22 UNL     1      -4.216   0.421   2.684  1.00  0.00           H  
HETATM   89  H23 UNL     1      -2.480   0.170   3.030  1.00  0.00           H  
HETATM   90  H24 UNL     1      -5.442  -1.764   1.727  1.00  0.00           H  
HETATM   91  H25 UNL     1      -5.468  -4.213   1.568  1.00  0.00           H  
HETATM   92  H26 UNL     1      -3.408  -5.488   2.039  1.00  0.00           H  
HETATM   93  H27 UNL     1      -1.385  -4.294   2.674  1.00  0.00           H  
HETATM   94  H28 UNL     1      -1.360  -1.849   2.828  1.00  0.00           H  
HETATM   95  H29 UNL     1      -0.534   1.087   2.061  1.00  0.00           H  
HETATM   96  H30 UNL     1       0.722  -1.146   0.543  1.00  0.00           H  
HETATM   97  H31 UNL     1       2.729  -0.821   1.894  1.00  0.00           H  
HETATM   98  H32 UNL     1       1.324  -0.854   2.952  1.00  0.00           H  
HETATM   99  H33 UNL     1       1.165   2.682   1.723  1.00  0.00           H  
HETATM  100  H34 UNL     1       3.882   2.723   5.000  1.00  0.00           H  
HETATM  101  H35 UNL     1       3.532   0.299   4.303  1.00  0.00           H  
HETATM  102  H36 UNL     1       2.840   1.432  -1.365  1.00  0.00           H  
HETATM  103  H37 UNL     1       4.207   0.310  -2.057  1.00  0.00           H  
HETATM  104  H38 UNL     1       5.556  -1.642  -0.885  1.00  0.00           H  
HETATM  105  H39 UNL     1       4.257  -1.694   0.284  1.00  0.00           H  
HETATM  106  H40 UNL     1       4.303  -3.461  -1.433  1.00  0.00           H  
HETATM  107  H41 UNL     1       2.811  -1.743  -3.358  1.00  0.00           H  
HETATM  108  H42 UNL     1       3.654  -3.281  -3.618  1.00  0.00           H  
HETATM  109  H43 UNL     1       4.594  -1.689  -3.422  1.00  0.00           H  
HETATM  110  H44 UNL     1       1.616  -2.015  -1.497  1.00  0.00           H  
HETATM  111  H45 UNL     1       2.324  -2.763  -0.011  1.00  0.00           H  
HETATM  112  H46 UNL     1       2.030  -3.809  -1.518  1.00  0.00           H  
HETATM  113  H47 UNL     1       6.655  -0.147  -1.235  1.00  0.00           H  
HETATM  114  H48 UNL     1       8.115   1.800  -1.021  1.00  0.00           H  
HETATM  115  H49 UNL     1       8.865   2.491   1.211  1.00  0.00           H  
HETATM  116  H50 UNL     1       7.460   1.748   1.976  1.00  0.00           H  
HETATM  117  H51 UNL     1       7.518   4.194   1.711  1.00  0.00           H  
HETATM  118  H52 UNL     1       6.049   3.563   0.971  1.00  0.00           H  
HETATM  119  H53 UNL     1      10.008   4.315   0.013  1.00  0.00           H  
HETATM  120  H54 UNL     1       9.484   6.012  -0.457  1.00  0.00           H  
HETATM  121  H55 UNL     1       9.748   4.767  -1.682  1.00  0.00           H  
HETATM  122  H56 UNL     1      10.395   0.915  -0.715  1.00  0.00           H  
HETATM  123  H57 UNL     1      10.443  -1.344   1.295  1.00  0.00           H  
HETATM  124  H58 UNL     1       9.343  -2.246  -0.596  1.00  0.00           H  
HETATM  125  H59 UNL     1      10.677  -1.812  -1.686  1.00  0.00           H  
HETATM  126  H60 UNL     1      10.221  -5.185  -0.896  1.00  0.00           H  
HETATM  127  H61 UNL     1      14.008  -1.635   0.914  1.00  0.00           H  
HETATM  128  H62 UNL     1      13.427  -1.985  -0.759  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   19   74
CONECT    6    7   75
CONECT    7    8    8    9
CONECT    9   10   11   76
CONECT   10   77   78
CONECT   11   12   79   80
CONECT   12   13   13   18
CONECT   13   14   81
CONECT   14   15   15   82
CONECT   15   16   17
CONECT   16   83
CONECT   17   18   18   84
CONECT   18   85
CONECT   19   20   20   21
CONECT   21   22   86
CONECT   22   23   30   87
CONECT   23   24   88   89
CONECT   24   25   25   29
CONECT   25   26   90
CONECT   26   27   27   91
CONECT   27   28   92
CONECT   28   29   29   93
CONECT   29   94
CONECT   30   31   31   32
CONECT   32   33   95
CONECT   33   34   40   96
CONECT   34   35   97   98
CONECT   35   36   36   39
CONECT   36   37   99
CONECT   37   38   38
CONECT   38   39  100
CONECT   39  101
CONECT   40   41   41   42
CONECT   42   43  102
CONECT   43   44   48  103
CONECT   44   45  104  105
CONECT   45   46   47  106
CONECT   46  107  108  109
CONECT   47  110  111  112
CONECT   48   49   49   50
CONECT   50   51  113
CONECT   51   52   56  114
CONECT   52   53  115  116
CONECT   53   54  117  118
CONECT   54   55
CONECT   55  119  120  121
CONECT   56   57   57   58
CONECT   58   59  122
CONECT   59   60   64  123
CONECT   60   61  124  125
CONECT   61   62   62   63
CONECT   63  126
CONECT   64   65   66   66
CONECT   65  127  128
END
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SMILES for HMDB0250986 (Deltorphin)

CSCCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(N)=O
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INCHI for HMDB0250986 (Deltorphin)

InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(methylsulfanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-3-(C-hydroxycarbonimidoyl)propanoateHMDB
3-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-(methylsulphanyl)butylidene}amino)-3-(C-hydroxycarbonimidoyl)propanoateHMDB
3-({2-[(2-{[2-({2-[(2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-4-(methylsulphanyl)butylidene)amino]-1-hydroxy-3-phenylpropylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxy-4-(methylsulphanyl)butylidene}amino)-3-(C-hydroxycarbonimidoyl)propanoic acidHMDB
Chemical FormulaC44H62N10O10S2
Average Molecular Weight955.16
Monoisotopic Molecular Weight954.409180584
IUPAC Name3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid
Traditional Name3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid
CAS Registry NumberNot Available
SMILES
CSCCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(N)=O
InChI Identifier
InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)
InChI KeyBHSURCCZOBVHJJ-UHFFFAOYSA-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
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • Histidine or derivatives
  • Leucine or derivatives
  • Aspartic acid or derivatives
  • Methionine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Imidazolyl carboxylic acid derivative
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Aralkylamine
  • N-acyl-amine
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty acyl
  • Fatty amide
  • Imidazole
  • Heteroaromatic compound
  • Azole
  • Amino acid or derivatives
  • Amino acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Primary carboxylic acid amide
  • Azacycle
  • Thioether
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Sulfenyl compound
  • Dialkylthioether
  • Organoheterocyclic compound
  • Primary amine
  • Primary aliphatic amine
  • Organic oxide
  • Carbonyl group
  • Amine
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.28ALOGPS
logP-2.4ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)7.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area329.92 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity248.77 m³·mol⁻¹ChemAxon
Polarizability98.77 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]+289.55130932474
DeepCCS[M-H]-287.69130932474
DeepCCS[M-2H]-321.72430932474
DeepCCS[M+Na]+295.67130932474
AllCCS[M+H]+308.932859911
AllCCS[M+H-H2O]+309.632859911
AllCCS[M+NH4]+308.332859911
AllCCS[M+Na]+308.132859911
AllCCS[M-H]-226.732859911
AllCCS[M+Na-2H]-231.932859911
AllCCS[M+HCOO]-237.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.8445 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2642.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid123.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid217.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid144.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid162.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid482.4 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 Acid579.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)923.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1274.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid672.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1593.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid375.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid367.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate181.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA691.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltorphin 10V, Positive-QTOFsplash10-0a4i-0100000009-6087377a4a2f0d026d242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltorphin 20V, Positive-QTOFsplash10-052u-0910005345-b16cace260f8d3c213242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltorphin 40V, Positive-QTOFsplash10-01pc-9610001100-ab458b6edf472b8b214e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltorphin 10V, Negative-QTOFsplash10-0udi-0000000009-421033e82a4bd93eeebc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltorphin 20V, Negative-QTOFsplash10-0006-9100000012-92e0cf7b3a1efc94bc9b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Deltorphin 40V, Negative-QTOFsplash10-00uf-8534290512-655db13640590fbad4ca2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9941112
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDeltorphin
METLIN IDNot Available
PubChem Compound11766423
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. Solute carrier organic anion transporter family member 3A1
General function:
Not Available
Specific function:
Mediates the Na(+)-independent transport of organic anions. Mediates transport of prostaglandins (PG) E1 and E2, thyroxine (T4), deltorphin II, BQ-123 and vasopressin.
Gene Name:
SLCO3A1
Uniprot ID:
Q99N02
Molecular weight:
76824.505

Transporters

Enzyme Details
1. Solute carrier organic anion transporter family member 3A1
General function:
Involved in transporter activity
Specific function:
Mediates the Na(+)-independent transport of organic anions such as estrone-3-sulfate (PubMed:10873595). Mediates transport of prostaglandins (PG) E1 and E2, thyroxine (T4), deltorphin II, BQ-123 and vasopressin, but not DPDPE (a derivative of enkephalin lacking an N-terminal tyrosine residue), estrone-3- sulfate, taurocholate, digoxin nor DHEAS (PubMed:16971491)
Gene Name:
SLCO3A1
Uniprot ID:
Q9UIG8
Molecular weight:
76552.1