Showing metabocard for AB023 (MMDBc0019866)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:52:25 UTC
Update Date2022-08-31 06:46:04 UTC
Metabolite IDMMDBc0019866
Metabolite Identification
Common NameAB023
DescriptionAB023a, also known as xisomab 3G3, 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. Based on a literature review very few articles have been published on AB023a.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecdeb18f28>


  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
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 17 12  2  0  0  0  0
 21  1  1  0  0  0  0
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 23  3  1  0  0  0  0
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 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
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 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
Download

3D MOL for #<Metabolite:0x00007fecdeb18f28>

Download
3D SDF for #<Metabolite:0x00007fecdeb18f28>

  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

$$$$

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3D-SDF for #<Metabolite:0x00007fecdeb18f28>
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PDB for #<Metabolite:0x00007fecdeb18f28>
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

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3D PDB for #<Metabolite:0x00007fecdeb18f28>
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SMILES for #<Metabolite:0x00007fecdeb18f28>
[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
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INCHI for #<Metabolite:0x00007fecdeb18f28>
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+
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Synonyms
ValueSource
Xisomab 3g3MeSH
Molecular FormulaC31H50O8
Average Mass550.733
Monoisotopic Mass550.35056857
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 NumberNot 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 KeyRXFPIRNYTBRDOG-LHKSPRDVSA-N