Showing metabocard for Zincophorin (MMDBc0020902)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 11:03:33 UTC
Update Date2022-08-31 06:47:09 UTC
Metabolite IDMMDBc0020902
Metabolite Identification
Common NameZincophorin
DescriptionZincophorin, also known as griseochelin, belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Zincophorin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fe2bd431618>


  Mrv1652305152113032D          

 56 56  0  0  1  0            999 V2000
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 14  1  0  0  0  0
 21  4  1  6  0  0  0
 21 16  1  0  0  0  0
 22  5  1  0  0  0  0
 22 18  2  0  0  0  0
 23  6  1  6  0  0  0
 24  7  1  6  0  0  0
 25  8  1  6  0  0  0
 26  9  1  6  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  6  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  1  0  0  0
 33 24  1  0  0  0  0
 27 34  1  6  0  0  0
 29 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
 38 33  2  0  0  0  0
 39 33  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  1  0  0  0  0
 41 11  1  0  0  0  0
 42 14  1  0  0  0  0
 43 18  1  0  0  0  0
 19 44  1  1  0  0  0
 20 45  1  6  0  0  0
 21 46  1  1  0  0  0
 23 47  1  1  0  0  0
 24 48  1  1  0  0  0
 25 49  1  1  0  0  0
 26 50  1  1  0  0  0
 27 51  1  1  0  0  0
 28 52  1  1  0  0  0
 29 53  1  1  0  0  0
 30 54  1  6  0  0  0
 31 55  1  6  0  0  0
 32 56  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fe2bd431618>

Download
3D SDF for #<Metabolite:0x00007fe2bd431618>

  Mrv1652305152113032D          

 56 56  0  0  1  0            999 V2000
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 17 16  1  0  0  0  0
 19  2  1  6  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  3  1  1  0  0  0
 20 14  1  0  0  0  0
 21  4  1  6  0  0  0
 21 16  1  0  0  0  0
 22  5  1  0  0  0  0
 22 18  2  0  0  0  0
 23  6  1  6  0  0  0
 24  7  1  6  0  0  0
 25  8  1  6  0  0  0
 26  9  1  6  0  0  0
 27 15  1  0  0  0  0
 27 23  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  1  6  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  1  0  0  0
 33 24  1  0  0  0  0
 27 34  1  6  0  0  0
 29 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
 38 33  2  0  0  0  0
 39 33  1  0  0  0  0
 40 28  1  0  0  0  0
 40 32  1  0  0  0  0
 41 11  1  0  0  0  0
 42 14  1  0  0  0  0
 43 18  1  0  0  0  0
 19 44  1  1  0  0  0
 20 45  1  6  0  0  0
 21 46  1  1  0  0  0
 23 47  1  1  0  0  0
 24 48  1  1  0  0  0
 25 49  1  1  0  0  0
 26 50  1  1  0  0  0
 27 51  1  1  0  0  0
 28 52  1  1  0  0  0
 29 53  1  1  0  0  0
 30 54  1  6  0  0  0
 31 55  1  6  0  0  0
 32 56  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020902

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC[C@@]([H])(O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]1([H])O[C@@]([H])(CC[C@]1([H])C)[C@]([H])(C)C(O)=O)=C(\[H])[C@@]([H])(C)[C@@]([H])(O)C(\C)=C(/[H])[C@]([H])(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1

> <INCHI_KEY>
XMCIULDTDFJACK-FXLACHKASA-N

> <FORMULA>
C33H60O7

> <MOLECULAR_WEIGHT>
568.836

> <EXACT_MASS>
568.433904272

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
66.88917949825002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.709965738666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.155254958115567

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.445573242996482

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1467275927628213

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
162.3914000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fe2bd431618>
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PDB for #<Metabolite:0x00007fe2bd431618>
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     -10.669  21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669  16.940   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  19.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002  16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.335  15.400   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      -6.668  10.010   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.001  13.090   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.668  17.710   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0     -10.669  18.480   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.668  11.550   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.335   9.240   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.334  11.550   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.336  11.550   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.334  11.550   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.001  11.550   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.000   9.240   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.669   9.240   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.002  13.860   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.667   9.240   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.231  11.344   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.668  11.550   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   25                                                            
CONECT    9   26                                                            
CONECT   10    1   13                                                       
CONECT   11   12   14   41                                                  
CONECT   12   11   15                                                       
CONECT   13   10   19                                                       
CONECT   14   11   20   42                                                  
CONECT   15   12   27                                                       
CONECT   16   17   21                                                       
CONECT   17   16   28                                                       
CONECT   18   19   22   43                                                  
CONECT   19    2   13   18   44                                             
CONECT   20    3   14   29   45                                             
CONECT   21    4   16   32   46                                             
CONECT   22    5   18   29                                                  
CONECT   23    6   27   30   47                                             
CONECT   24    7   28   33   48                                             
CONECT   25    8   30   31   49                                             
CONECT   26    9   31   32   50                                             
CONECT   27   15   23   34   51                                             
CONECT   28   17   24   40   52                                             
CONECT   29   20   22   35   53                                             
CONECT   30   23   25   36   54                                             
CONECT   31   25   26   37   55                                             
CONECT   32   21   26   40   56                                             
CONECT   33   24   38   39                                                  
CONECT   34   27                                                            
CONECT   35   29                                                            
CONECT   36   30                                                            
CONECT   37   31                                                            
CONECT   38   33                                                            
CONECT   39   33                                                            
CONECT   40   28   32                                                       
CONECT   41   11                                                            
CONECT   42   14                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   30                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  112    0
END

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3D PDB for #<Metabolite:0x00007fe2bd431618>
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SMILES for #<Metabolite:0x00007fe2bd431618>
[H]\C(CC[C@@]([H])(O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]1([H])O[C@@]([H])(CC[C@]1([H])C)[C@]([H])(C)C(O)=O)=C(\[H])[C@@]([H])(C)[C@@]([H])(O)C(\C)=C(/[H])[C@]([H])(C)CCC
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INCHI for #<Metabolite:0x00007fe2bd431618>
InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1
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Synonyms
ValueSource
Antibiotic m144255MeSH
GriseochelinMeSH
Molecular FormulaC33H60O7
Average Mass568.836
Monoisotopic Mass568.433904272
IUPAC Name(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
Traditional Name(2S)-2-[(2S,5S,6S)-5-methyl-6-[(2S,3S,4S,5S,6S,7R,10E,12R,13R,14E,16R)-3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl]oxan-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(CC[C@@]([H])(O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@]([H])(O)[C@]([H])(C)[C@@]1([H])O[C@@]([H])(CC[C@]1([H])C)[C@]([H])(C)C(O)=O)=C(\[H])[C@@]([H])(C)[C@@]([H])(O)C(\C)=C(/[H])[C@]([H])(C)CCC
InChI Identifier
InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)/b14-11+,22-18+/t19-,20-,21+,23+,24+,25+,26+,27-,28+,29-,30+,31+,32+/m1/s1
InChI KeyXMCIULDTDFJACK-FXLACHKASA-N