Showing metabocard for Bafilomicin A2 (MMDBc0016219)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:53:51 UTC
Update Date2022-08-31 06:40:42 UTC
Metabolite IDMMDBc0016219
Metabolite Identification
Common NameBafilomicin A2
DescriptionBafilomycin A2 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 a significant number of articles have been published on Bafilomycin A2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f4704254c78>


  Mrv1652305152108532D          

 50 51  0  0  0  0            999 V2000
    2.8962    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    7.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    7.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    9.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    6.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    8.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648    7.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838    5.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    7.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    6.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    7.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    6.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    7.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    5.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    4.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1576    5.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    4.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    8.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    5.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    6.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    6.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    5.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    7.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    9.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    9.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    4.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    3.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
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 24 17  1  0  0  0  0
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 28 19  1  0  0  0  0
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 29 15  1  0  0  0  0
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 31 23  1  0  0  0  0
 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 20  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 19  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 35  2  0  0  0  0
 41 10  1  0  0  0  0
 41 29  1  0  0  0  0
 42 11  1  0  0  0  0
 42 30  1  0  0  0  0
 43 12  1  0  0  0  0
 43 36  1  0  0  0  0
 44 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 33  1  0  0  0  0
 45 36  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f4704254c78>

Download
3D SDF for #<Metabolite:0x00007f4704254c78>

  Mrv1652305152108532D          

 50 51  0  0  0  0            999 V2000
    2.8962    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8204    7.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703    7.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236    8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    9.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    6.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    8.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    8.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    8.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0325    8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133    5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    5.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2636    8.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885    5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648    7.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0838    5.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    4.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058    7.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    6.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    7.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    5.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3828    6.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    6.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    4.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    7.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    5.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    6.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    4.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9980    4.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8215    8.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    5.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    6.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362    6.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    5.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911    7.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    9.6846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    9.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    4.3027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    3.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 14  2  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  0  0  0  0
 24 17  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27  9  1  0  0  0  0
 28 19  1  0  0  0  0
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 29 15  1  0  0  0  0
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 31 24  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 20  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 19  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 35  2  0  0  0  0
 41 10  1  0  0  0  0
 41 29  1  0  0  0  0
 42 11  1  0  0  0  0
 42 30  1  0  0  0  0
 43 12  1  0  0  0  0
 43 36  1  0  0  0  0
 44 34  1  0  0  0  0
 44 35  1  0  0  0  0
 45 33  1  0  0  0  0
 45 36  1  0  0  0  0
 46 13  1  0  0  0  0
 47 14  1  0  0  0  0
 48 15  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016219

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C(\[H])/C(/[H])=C(C)/CC(C)C(O)C(C)\C([H])=C(/C)\C(\[H])=C(OC)\C(=O)OC(C(C)C(O)C(C)C2(CC(O)C(C)C(O2)C(C)C)OC)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O9/c1-20(2)33-25(7)28(37)19-36(43-12,45-33)27(9)32(39)26(8)34-29(41-10)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-30(42-11)35(40)44-34/h13-15,17-18,20,23-29,31-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18-

> <INCHI_KEY>
QITFETZTNYARLF-HCTIOJNWSA-N

> <FORMULA>
C36H60O9

> <MOLECULAR_WEIGHT>
636.867

> <EXACT_MASS>
636.423733512

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92578238010316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5E,11E,13E)-8-hydroxy-16-{3-hydroxy-4-[4-hydroxy-2-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl}-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.724649426666666

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.89734643006387

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.26066378299641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7342953597423246

> <JCHEM_POLAR_SURFACE_AREA>
123.91000000000001

> <JCHEM_REFRACTIVITY>
179.27940000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5E,11E,13E)-8-hydroxy-16-[3-hydroxy-4-(4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f4704254c78>
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PDB for #<Metabolite:0x00007f4704254c78>
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       5.406   6.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.740   9.225   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.131  14.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.552  10.911   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.518  13.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.789   9.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.739   6.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.231  15.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.276  14.162   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.601  17.161   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.480  12.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.245  12.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.437  15.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.846  16.561   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.897  15.908   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.394  14.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.425   9.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.476   8.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.405  10.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.406   8.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.959  15.496   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.885   9.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.014  13.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.490  10.554   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.739   8.455   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.757  13.627   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.749  12.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.405   9.225   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.832  14.795   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.363   9.852   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.048  11.989   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.232  12.448   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.073   9.225   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.274  13.360   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.928  10.411   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.739  11.535   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.072   8.455   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.565  11.722   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.294  11.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.863   9.298   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.533  15.623   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.191  11.151   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.729  12.715   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.308  11.820   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.073  10.765   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0      -5.770  14.438   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.114  18.078   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.277  17.317   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.045   8.032   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.208   7.271   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   25                                                            
CONECT    8   26                                                            
CONECT    9   27                                                            
CONECT   10   41                                                            
CONECT   11   42                                                            
CONECT   12   43                                                            
CONECT   13   14   15   46                                                  
CONECT   14   13   21   47                                                  
CONECT   15   13   29   48                                                  
CONECT   16   21   23                                                       
CONECT   17   22   24   49                                                  
CONECT   18   22   30   50                                                  
CONECT   19   28   36                                                       
CONECT   20    1    2   33                                                  
CONECT   21    3   14   16                                                  
CONECT   22    4   17   18                                                  
CONECT   23    5   16   31                                                  
CONECT   24    6   17   31                                                  
CONECT   25    7   28   33                                                  
CONECT   26    8   32   34                                                  
CONECT   27    9   32   36                                                  
CONECT   28   19   25   37                                                  
CONECT   29   15   34   41                                                  
CONECT   30   18   35   42                                                  
CONECT   31   23   24   38                                                  
CONECT   32   26   27   39                                                  
CONECT   33   20   25   45                                                  
CONECT   34   26   29   44                                                  
CONECT   35   30   40   44                                                  
CONECT   36   19   27   43   45                                             
CONECT   37   28                                                            
CONECT   38   31                                                            
CONECT   39   32                                                            
CONECT   40   35                                                            
CONECT   41   10   29                                                       
CONECT   42   11   30                                                       
CONECT   43   12   36                                                       
CONECT   44   34   35                                                       
CONECT   45   33   36                                                       
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

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3D PDB for #<Metabolite:0x00007f4704254c78>
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SMILES for #<Metabolite:0x00007f4704254c78>
[H]\C1=C(\[H])/C(/[H])=C(C)/CC(C)C(O)C(C)\C([H])=C(/C)\C(\[H])=C(OC)\C(=O)OC(C(C)C(O)C(C)C2(CC(O)C(C)C(O2)C(C)C)OC)C1OC
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INCHI for #<Metabolite:0x00007f4704254c78>
InChI=1S/C36H60O9/c1-20(2)33-25(7)28(37)19-36(43-12,45-33)27(9)32(39)26(8)34-29(41-10)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-30(42-11)35(40)44-34/h13-15,17-18,20,23-29,31-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18-
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SynonymsNot Available
Molecular FormulaC36H60O9
Average Mass636.867
Monoisotopic Mass636.423733512
IUPAC Name(3Z,5E,11E,13E)-8-hydroxy-16-{3-hydroxy-4-[4-hydroxy-2-methoxy-5-methyl-6-(propan-2-yl)oxan-2-yl]pentan-2-yl}-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
Traditional Name(3Z,5E,11E,13E)-8-hydroxy-16-[3-hydroxy-4-(4-hydroxy-6-isopropyl-2-methoxy-5-methyloxan-2-yl)pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CAS Registry NumberNot Available
SMILES
[H]\C1=C(\[H])/C(/[H])=C(C)/CC(C)C(O)C(C)\C([H])=C(/C)\C(\[H])=C(OC)\C(=O)OC(C(C)C(O)C(C)C2(CC(O)C(C)C(O2)C(C)C)OC)C1OC
InChI Identifier
InChI=1S/C36H60O9/c1-20(2)33-25(7)28(37)19-36(43-12,45-33)27(9)32(39)26(8)34-29(41-10)15-13-14-21(3)16-23(5)31(38)24(6)17-22(4)18-30(42-11)35(40)44-34/h13-15,17-18,20,23-29,31-34,37-39H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,30-18-
InChI KeyQITFETZTNYARLF-HCTIOJNWSA-N