MiMeDB: Showing metabocard for AB023 (MMDBc0019866)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:52:25 UTC

Update Date

2025-10-07 16:07:02 UTC

Metabolite ID

MMDBc0019866

Metabolite Identification

Common Name

AB023

Description

AB023 is a metabolite classified within the chemical class of monoclonal antibodies (mAbs). Its chemical structure is characterized by the presence of human immunoglobulin G (IgG) components, which are engineered to inhibit factor XI (FXI) in the coagulation cascade, thereby playing a critical role in anticoagulation pathways. Specifically, AB023 is designed to prevent thrombus formation and is involved in clinical settings such as hemodialysis and central line placement in cancer patients. The compound has demonstrated efficacy in sustaining circuit patency during hemodialysis when combined with heparin, significantly prolonging the time to clot formation and reducing peak thrombin levels compared to heparin alone (PMID:37801726 ). Additionally, AB023 has been associated with high genomic similarity to other isolates in the context of environmental adaptability (PMID:40505723 ). Its use in clinical trials has highlighted its potential benefits in anticoagulation protocols, particularly in patients undergoing procedures that require careful management of thrombotic risks (PMID:37970718 ; PMID:34086880 ). As a recombinant analog, AB023 is currently under investigation for its safety and efficacy in various therapeutic applications (PMID:35638310 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111522D          

 49 49  0  0  0  0            999 V2000
    8.3444    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -3.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    0.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594    1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    0.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    3.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764    3.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    1.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  2  0  0  0  0
 39 24  1  0  0  0  0
 39 31  1  0  0  0  0
 40  5  1  0  0  0  0
 41  6  1  0  0  0  0
 42  7  1  0  0  0  0
 43  8  1  0  0  0  0
 44  9  1  0  0  0  0
 45 10  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
 48 14  1  0  0  0  0
 49 17  1  0  0  0  0
M  END


  Mrv1652305152111522D          

 49 49  0  0  0  0            999 V2000
    8.3444    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -1.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320    1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1398    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090   -2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4136   -1.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -2.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4078    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940   -0.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -3.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411   -1.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3502   -0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -3.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6097    0.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548    0.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594    1.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    0.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    2.6379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    0.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    1.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4280    3.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0764    3.4797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    1.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    1.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -1.0225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21  1  1  0  0  0  0
 21 14  1  0  0  0  0
 22  2  1  0  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 18  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 19  1  0  0  0  0
 30 23  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  2  0  0  0  0
 39 24  1  0  0  0  0
 39 31  1  0  0  0  0
 40  5  1  0  0  0  0
 41  6  1  0  0  0  0
 42  7  1  0  0  0  0
 43  8  1  0  0  0  0
 44  9  1  0  0  0  0
 45 10  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
 48 14  1  0  0  0  0
 49 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019866

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C([H])\C(O)C(C)C(O)CC(O)CC(O)CCCC(O)CC(O)C(C)C(=O)OC(C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O8/c1-21-14-11-9-7-5-6-8-10-12-17-28(35)22(2)29(36)20-27(34)18-25(32)15-13-16-26(33)19-30(37)23(3)31(38)39-24(21)4/h5-12,14,17,21-30,32-37H,13,15-16,18-20H2,1-4H3/b6-5+,9-7+,10-8+,14-11+,17-12+

> <INCHI_KEY>
RXFPIRNYTBRDOG-LHKSPRDVSA-N

> <FORMULA>
C31H50O8

> <MOLECULAR_WEIGHT>
550.733

> <EXACT_MASS>
550.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.65649259449081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.0692077400000004

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.466548375449417

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.02874323541803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7209504321796585

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
159.13000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      15.576   5.266   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.282  -2.114   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.564  -1.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.233   2.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.712   3.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   2.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.251   3.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.464   2.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.961   5.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.754   0.824   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.499   5.129   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.215   0.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.700  -3.139   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.328   3.831   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.990  -4.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.239  -3.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.505  -0.610   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.742  -5.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.487  -1.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.375  -4.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.866   3.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.256  -2.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.736  -0.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.694   2.601   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.452  -4.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.949  -1.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.203  -6.008   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.966  -0.679   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.085  -3.343   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.197  -0.269   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.446   1.166   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.623  -3.275   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.120  -0.405   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.493  -7.375   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.138   0.619   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.546  -3.412   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.369   1.029   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.618   2.464   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.984   1.234   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0       7.884   4.924   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.830   0.961   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      11.079   2.396   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.635   3.489   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.132   6.359   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.582  -0.474   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      13.209   6.496   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.387   2.054   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      14.156   2.533   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.333  -1.909   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5    6    7   40                                                  
CONECT    6    5    8   41                                                  
CONECT    7    5    9   42                                                  
CONECT    8    6   10   43                                                  
CONECT    9    7   11   44                                                  
CONECT   10    8   12   45                                                  
CONECT   11    9   14   46                                                  
CONECT   12   10   17   47                                                  
CONECT   13   15   16                                                       
CONECT   14   11   21   48                                                  
CONECT   15   13   25                                                       
CONECT   16   13   26                                                       
CONECT   17   12   28   49                                                  
CONECT   18   25   27                                                       
CONECT   19   26   30                                                       
CONECT   20   27   29                                                       
CONECT   21    1   14   24                                                  
CONECT   22    2   28   29                                                  
CONECT   23    3   30   31                                                  
CONECT   24    4   21   39                                                  
CONECT   25   15   18   32                                                  
CONECT   26   16   19   33                                                  
CONECT   27   18   20   34                                                  
CONECT   28   17   22   35                                                  
CONECT   29   20   22   36                                                  
CONECT   30   19   23   37                                                  
CONECT   31   23   38   39                                                  
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   29                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   24   31                                                       
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   17                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

Synonyms

Value	Source
Xisomab 3g3	MeSH

Molecular Formula

C₃₁H₅₀O₈

Average Mass

550.733

Monoisotopic Mass

550.35056857

IUPAC Name

(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

Traditional Name

(17E,19E,21E,23E,25E)-4,6,10,12,14,16-hexahydroxy-3,15,27,28-tetramethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])\C([H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C([H])\C(O)C(C)C(O)CC(O)CC(O)CCCC(O)CC(O)C(C)C(=O)OC(C)C1C

InChI Identifier

InChI=1S/C31H50O8/c1-21-14-11-9-7-5-6-8-10-12-17-28(35)22(2)29(36)20-27(34)18-25(32)15-13-16-26(33)19-30(37)23(3)31(38)39-24(21)4/h5-12,14,17,21-30,32-37H,13,15-16,18-20H2,1-4H3/b6-5+,9-7+,10-8+,14-11+,17-12+

InChI Key

RXFPIRNYTBRDOG-LHKSPRDVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.041 g/L	ALOGPS
logP	2.98	ALOGPS
logP	2.07	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	159.13 m³·mol⁻¹	ChemAxon
Polarizability	63.66 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human ; Human feces; Human saliva; Human urine; Human supragingival plaque; Human sputum; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4976367

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6474366

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for AB023 (MMDBc0019866)

MOL for #<Metabolite:0x00007f8dd167a550>

3D MOL for #<Metabolite:0x00007f8dd167a550>

3D SDF for #<Metabolite:0x00007f8dd167a550>

3D-SDF for #<Metabolite:0x00007f8dd167a550>

PDB for #<Metabolite:0x00007f8dd167a550>

3D PDB for #<Metabolite:0x00007f8dd167a550>

SMILES for #<Metabolite:0x00007f8dd167a550>

INCHI for #<Metabolite:0x00007f8dd167a550>

Structure for #<Metabolite:0x00007f8dd167a550>

3D Structure for #<Metabolite:0x00007f8dd167a550>