Showing metabocard for Rhizoxin S2 (MMDBc0005835)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:16:58 UTC
Update Date2022-08-31 06:24:30 UTC
Metabolite IDMMDBc0005835
Metabolite Identification
Common NameRhizoxin S2
DescriptionRhizoxin S2 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on Rhizoxin S2.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4a9c061b0>


  Mrv1652305152101162D          

 61 63  0  0  1  0            999 V2000
    5.1435   -5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -7.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -6.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    3.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4075   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482   -1.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9288   -7.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    2.4719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5810   -6.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4479    1.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9117    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -2.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4479    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -6.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    4.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977    4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -1.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -7.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -4.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046    0.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -3.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -2.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    3.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    2.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -4.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    2.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    2.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    0.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -2.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22  2  1  6  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 24  4  1  1  0  0  0
 25  5  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  1  0  0  0
 27 16  1  0  0  0  0
 27 20  2  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 19  1  0  0  0  0
 31 15  1  0  0  0  0
 32 18  1  0  0  0  0
 33 13  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35  6  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 25  2  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 30 38  1  1  0  0  0
 39 32  2  0  0  0  0
 40 32  1  0  0  0  0
 41 33  2  0  0  0  0
 42  7  1  0  0  0  0
 34 42  1  6  0  0  0
 43 20  1  0  0  0  0
 43 25  1  0  0  0  0
 44 29  1  0  0  0  0
 44 33  1  0  0  0  0
 45 31  1  0  0  0  0
 45 35  1  0  0  0  0
 46  8  1  0  0  0  0
 47  9  1  0  0  0  0
 48 10  1  0  0  0  0
 49 11  1  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
 22 54  1  6  0  0  0
 24 55  1  6  0  0  0
 26 56  1  1  0  0  0
 57 28  1  0  0  0  0
 58 29  1  0  0  0  0
 30 59  1  1  0  0  0
 31 60  1  1  0  0  0
 34 61  1  6  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fa4a9c061b0>

Download
3D SDF for #<Metabolite:0x00007fa4a9c061b0>

  Mrv1652305152101162D          

 61 63  0  0  1  0            999 V2000
    5.1435   -5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670   -1.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -7.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9700   -2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263   -3.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5954    1.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    2.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    3.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -6.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092    3.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4075   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482   -1.5857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9288   -7.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2797    2.4719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5810   -6.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1092   -0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7636    0.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4479    1.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9117    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685   -2.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4479    0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -6.5072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0951    4.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    4.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5977    4.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547   -1.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497   -1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7379   -7.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856   -4.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046    0.7238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -3.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -2.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886    3.7413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776    2.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -4.8087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    2.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -1.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    2.5619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701    0.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    1.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -2.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 15 14  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22  2  1  6  0  0  0
 22 14  1  0  0  0  0
 23  3  1  0  0  0  0
 23 11  2  0  0  0  0
 24  4  1  1  0  0  0
 25  5  1  0  0  0  0
 26 12  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  1  0  0  0
 27 16  1  0  0  0  0
 27 20  2  0  0  0  0
 28 17  1  0  0  0  0
 28 22  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 19  1  0  0  0  0
 31 15  1  0  0  0  0
 32 18  1  0  0  0  0
 33 13  1  0  0  0  0
 34 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35  6  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 25  2  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 30 38  1  1  0  0  0
 39 32  2  0  0  0  0
 40 32  1  0  0  0  0
 41 33  2  0  0  0  0
 42  7  1  0  0  0  0
 34 42  1  6  0  0  0
 43 20  1  0  0  0  0
 43 25  1  0  0  0  0
 44 29  1  0  0  0  0
 44 33  1  0  0  0  0
 45 31  1  0  0  0  0
 45 35  1  0  0  0  0
 46  8  1  0  0  0  0
 47  9  1  0  0  0  0
 48 10  1  0  0  0  0
 49 11  1  0  0  0  0
 50 13  1  0  0  0  0
 51 14  1  0  0  0  0
 52 15  1  0  0  0  0
 53 16  1  0  0  0  0
 22 54  1  6  0  0  0
 24 55  1  6  0  0  0
 26 56  1  1  0  0  0
 57 28  1  0  0  0  0
 58 29  1  0  0  0  0
 30 59  1  1  0  0  0
 31 60  1  1  0  0  0
 34 61  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005835

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\C)=C(/[H])C1=COC(C)=N1)/C(/[H])=C(\C)[C@]([H])(OC)[C@@]([H])(C)C1([H])C[C@]([H])(O)C2(C)O[C@]2([H])\C([H])=C([H])/[C@@]([H])(C)C([H])(O)C[C@]([H])(CC(O)=O)C\C([H])=C([H])/C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9-,15-14-,21-16+,23-11+/t22-,24+,26-,28?,29?,30+,31-,34+,35?/m1/s1

> <INCHI_KEY>
FAIGGHHPKTYDHM-VRAWKDPKSA-N

> <FORMULA>
C35H49NO9

> <MOLECULAR_WEIGHT>
627.775

> <EXACT_MASS>
627.340732162

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.41490385474512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.073511870333332

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.824305388453801

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.166171295612571

> <JCHEM_PKA_STRONGEST_BASIC>
0.5948665808727922

> <JCHEM_POLAR_SURFACE_AREA>
151.85

> <JCHEM_REFRACTIVITY>
173.90920000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fa4a9c061b0>
Download
PDB for #<Metabolite:0x00007fa4a9c061b0>
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       9.601 -10.512   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.103   7.803   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.119  -6.501   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.645  -3.455   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.336 -14.721   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.145   0.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.877  -4.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.202  -7.491   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.045   1.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.744  -7.986   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.502  -5.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.045   3.192   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.455   0.229   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.981   5.703   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.892   4.614   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.985  -9.992   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.367   5.703   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.736   5.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.981  -0.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.730 -12.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.443  -9.497   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.404   6.293   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.961  -5.486   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.103  -2.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.467 -13.676   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.455   4.614   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.685 -11.502   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.944   6.293   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.404  -1.450   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.892   0.229   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.303   3.192   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.635   7.007   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.367  -0.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.261  -3.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.303   1.652   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.286 -12.147   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      13.244   7.803   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.612  -0.627   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      15.254   7.688   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.916   7.862   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.222  -2.141   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.719  -3.480   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.977 -13.977   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.944  -1.450   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.969   2.422   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0      11.360  -8.507   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      17.555   1.351   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.586  -6.971   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       9.345  -4.965   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      16.736  -0.627   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.125   6.984   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.612   5.470   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.827  -8.976   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      11.704   4.782   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.945  -1.945   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      14.175   3.759   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.643   4.782   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.704   0.061   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.173   1.084   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.813   2.891   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.803  -4.470   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   35                                                            
CONECT    7   42                                                            
CONECT    8   10   11   46                                                  
CONECT    9   12   13   47                                                  
CONECT   10    8   21   48                                                  
CONECT   11    8   23   49                                                  
CONECT   12    9   26                                                       
CONECT   13    9   33   50                                                  
CONECT   14   15   22   51                                                  
CONECT   15   14   31   52                                                  
CONECT   16   21   27   53                                                  
CONECT   17   26   28                                                       
CONECT   18   26   32                                                       
CONECT   19   29   30                                                       
CONECT   20   27   43                                                       
CONECT   21    1   10   16                                                  
CONECT   22    2   14   28   54                                             
CONECT   23    3   11   34                                                  
CONECT   24    4   29   34   55                                             
CONECT   25    5   36   43                                                  
CONECT   26   12   17   18   56                                             
CONECT   27   16   20   36                                                  
CONECT   28   17   22   37   57                                             
CONECT   29   19   24   44   58                                             
CONECT   30   19   35   38   59                                             
CONECT   31   15   35   45   60                                             
CONECT   32   18   39   40                                                  
CONECT   33   13   41   44                                                  
CONECT   34   23   24   42   61                                             
CONECT   35    6   30   31   45                                             
CONECT   36   25   27                                                       
CONECT   37   28                                                            
CONECT   38   30                                                            
CONECT   39   32                                                            
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42    7   34                                                       
CONECT   43   20   25                                                       
CONECT   44   29   33                                                       
CONECT   45   31   35                                                       
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
CONECT   61   34                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

Download
3D PDB for #<Metabolite:0x00007fa4a9c061b0>
Download
SMILES for #<Metabolite:0x00007fa4a9c061b0>
[H]/C(=C(/[H])\C(\C)=C(/[H])C1=COC(C)=N1)/C(/[H])=C(\C)[C@]([H])(OC)[C@@]([H])(C)C1([H])C[C@]([H])(O)C2(C)O[C@]2([H])\C([H])=C([H])/[C@@]([H])(C)C([H])(O)C[C@]([H])(CC(O)=O)C\C([H])=C([H])/C(=O)O1
Download
INCHI for #<Metabolite:0x00007fa4a9c061b0>
InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9-,15-14-,21-16+,23-11+/t22-,24+,26-,28?,29?,30+,31-,34+,35?/m1/s1
Download
SynonymsNot Available
Molecular FormulaC35H49NO9
Average Mass627.775
Monoisotopic Mass627.340732162
IUPAC Name2-[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid
Traditional Name[(2S,7Z,10R,13R,14Z,16R)-2,12-dihydroxy-4-[(2S,3R,4E,6E,8E)-3-methoxy-4,8-dimethyl-9-(2-methyl-1,3-oxazol-4-yl)nona-4,6,8-trien-2-yl]-1,13-dimethyl-6-oxo-5,17-dioxabicyclo[14.1.0]heptadeca-7,14-dien-10-yl]acetic acid
CAS Registry NumberNot Available
SMILES
[H]/C(=C(/[H])\C(\C)=C(/[H])C1=COC(C)=N1)/C(/[H])=C(\C)[C@]([H])(OC)[C@@]([H])(C)C1([H])C[C@]([H])(O)C2(C)O[C@]2([H])\C([H])=C([H])/[C@@]([H])(C)C([H])(O)C[C@]([H])(CC(O)=O)C\C([H])=C([H])/C(=O)O1
InChI Identifier
InChI=1S/C35H49NO9/c1-21(16-27-20-43-25(5)36-27)10-8-11-23(3)34(42-7)24(4)29-19-30(38)35(6)31(45-35)15-14-22(2)28(37)17-26(18-32(39)40)12-9-13-33(41)44-29/h8-11,13-16,20,22,24,26,28-31,34,37-38H,12,17-19H2,1-7H3,(H,39,40)/b10-8+,13-9-,15-14-,21-16+,23-11+/t22-,24+,26-,28?,29?,30+,31-,34+,35?/m1/s1
InChI KeyFAIGGHHPKTYDHM-VRAWKDPKSA-N