Showing metabocard for Penitrem F (MMDBc0006575)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:43:11 UTC
Update Date2022-08-31 06:25:41 UTC
Metabolite IDMMDBc0006575
Metabolite Identification
Common NamePenitrem F
DescriptionPENITREM F belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review a significant number of articles have been published on PENITREM F.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb3befcbf8>


  Mrv1652305152101432D          

 53 62  0  0  1  0            999 V2000
    2.0169    5.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1587    4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703    2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674    2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    5.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9782    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843    6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    3.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3161    5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    3.9488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7757    3.2718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1629    6.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    5.3084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0484    4.0504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6906    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    4.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    4.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0568    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8959    3.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5124    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    3.9178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0323    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    4.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8341    4.7390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4654    4.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625    4.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7884    6.6804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9898    6.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    3.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6124    3.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    3.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607    3.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    4.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133    4.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    3.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    4.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    3.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 23  9  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29 15  1  1  0  0  0
 29 28  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 27  2  0  0  0  0
 32 28  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 20  1  0  0  0  0
 34  6  1  1  0  0  0
 34 10  1  0  0  0  0
 35  7  1  6  0  0  0
 35 19  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 11  1  0  0  0  0
 36 34  1  0  0  0  0
 37 23  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 39 31  1  0  0  0  0
 28 40  1  1  0  0  0
 36 41  1  6  0  0  0
 42 23  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 43 33  1  0  0  0  0
 44 32  1  0  0  0  0
 37 44  1  6  0  0  0
 17 45  1  6  0  0  0
 19 46  1  1  0  0  0
 20 47  1  1  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
 28 50  1  6  0  0  0
 29 51  1  6  0  0  0
 30 52  1  6  0  0  0
 32 53  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb3befcbf8>

Download
3D SDF for #<Metabolite:0x00007fdb3befcbf8>

  Mrv1652305152101432D          

 53 62  0  0  1  0            999 V2000
    2.0169    5.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1587    4.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703    2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674    2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    5.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025    3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9782    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3843    6.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    5.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711    3.9886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3161    5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    3.9488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7757    3.2718    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1629    6.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7588    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    5.3084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0484    4.0504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6906    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1686    4.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    4.1076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0568    4.8978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8959    3.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5124    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    3.9178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0323    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    4.9288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8341    4.7390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4654    4.3284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6625    4.5182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7884    6.6804    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9898    6.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    3.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    3.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    3.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6124    3.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3895    3.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607    3.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    4.7080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5133    4.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    3.3174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    4.2974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196    3.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 16  3  2  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19  8  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 23  9  1  0  0  0  0
 24 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29 15  1  1  0  0  0
 29 28  1  0  0  0  0
 30 19  1  0  0  0  0
 30 27  1  0  0  0  0
 31 27  2  0  0  0  0
 32 28  1  0  0  0  0
 33  4  1  0  0  0  0
 33  5  1  0  0  0  0
 33 20  1  0  0  0  0
 34  6  1  1  0  0  0
 34 10  1  0  0  0  0
 35  7  1  6  0  0  0
 35 19  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 11  1  0  0  0  0
 36 34  1  0  0  0  0
 37 23  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 39 31  1  0  0  0  0
 28 40  1  1  0  0  0
 36 41  1  6  0  0  0
 42 23  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 43 33  1  0  0  0  0
 44 32  1  0  0  0  0
 37 44  1  6  0  0  0
 17 45  1  6  0  0  0
 19 46  1  1  0  0  0
 20 47  1  1  0  0  0
 23 48  1  6  0  0  0
 24 49  1  6  0  0  0
 28 50  1  6  0  0  0
 29 51  1  6  0  0  0
 30 52  1  6  0  0  0
 32 53  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006575

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12O[C@@]11[C@]([H])(CC[C@]3(C)[C@@]4(C)C5=C6C7=C(N5)C=C(Cl)C5=C7[C@@]7([H])[C@]([H])(C[C@]7([H])C(C)(C)O[C@@]6([H])[C@]4([H])CC[C@@]13O)C(=C)C5)O[C@]([H])(C(C)=C)[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
YWORPEZTBDVGCS-JCMMWUKFSA-N

> <FORMULA>
C37H44ClNO5

> <MOLECULAR_WEIGHT>
618.21

> <EXACT_MASS>
617.2908012

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
70.53443427356802

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.360639697666668

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.412714868698469

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.798320256725923

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6011931834560853

> <JCHEM_POLAR_SURFACE_AREA>
87.24000000000001

> <JCHEM_REFRACTIVITY>
167.59389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb3befcbf8>
Download
PDB for #<Metabolite:0x00007fdb3befcbf8>
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       3.765  10.972   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.151   8.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.696   8.602   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.865   4.272   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.993   4.167   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.314  10.321   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.953  10.374   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.143   6.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.317  11.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.816  10.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.645   6.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.493  10.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.701   5.598   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.517  11.975   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.207   9.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.161   8.717   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.293   7.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.257   9.953   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.199   7.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.248   6.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.971  11.466   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.350  10.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.261   9.909   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.757   7.561   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.089   8.948   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.636   9.457   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.248   8.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.149   7.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.706   9.143   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.739   7.336   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.023   9.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.647   7.313   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.860   5.440   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.258   9.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.757   8.846   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.202   8.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.703   8.434   0.000  0.00  0.00           C+0
HETATM   38 Cl   UNK     0      20.138  12.470   0.000  0.00  0.00          Cl+0
HETATM   39  N   UNK     0      14.914  11.259   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       5.092   6.547   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.006   6.552   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       6.762  10.263   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      15.407   5.949   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.146   6.959   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0      21.677   6.770   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      13.794   5.950   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      17.100   7.134   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.205   8.788   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      19.625   8.833   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.591   6.193   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.650   8.022   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      16.277   7.422   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.090   5.838   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   33                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   11   19                                                       
CONECT    9   10   23                                                       
CONECT   10    9   34                                                       
CONECT   11    8   36                                                       
CONECT   12   16   18                                                       
CONECT   13   17   20                                                       
CONECT   14   21   22                                                       
CONECT   15    1    2   29                                                  
CONECT   16    3   12   17                                                  
CONECT   17   13   16   24   45                                             
CONECT   18   12   21   25                                                  
CONECT   19    8   30   35   46                                             
CONECT   20   13   24   33   47                                             
CONECT   21   14   18   38                                                  
CONECT   22   14   26   39                                                  
CONECT   23    9   37   42   48                                             
CONECT   24   17   20   25   49                                             
CONECT   25   18   24   26                                                  
CONECT   26   22   25   27                                                  
CONECT   27   26   30   31                                                  
CONECT   28   29   32   40   50                                             
CONECT   29   15   28   42   51                                             
CONECT   30   19   27   43   52                                             
CONECT   31   27   35   39                                                  
CONECT   32   28   37   44   53                                             
CONECT   33    4    5   20   43                                             
CONECT   34    6   10   35   36                                             
CONECT   35    7   19   31   34                                             
CONECT   36   11   34   37   41                                             
CONECT   37   23   32   36   44                                             
CONECT   38   21                                                            
CONECT   39   22   31                                                       
CONECT   40   28                                                            
CONECT   41   36                                                            
CONECT   42   23   29                                                       
CONECT   43   30   33                                                       
CONECT   44   32   37                                                       
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   32                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  124    0
END

Download
3D PDB for #<Metabolite:0x00007fdb3befcbf8>
Download
SMILES for #<Metabolite:0x00007fdb3befcbf8>
[H][C@]12O[C@@]11[C@]([H])(CC[C@]3(C)[C@@]4(C)C5=C6C7=C(N5)C=C(Cl)C5=C7[C@@]7([H])[C@]([H])(C[C@]7([H])C(C)(C)O[C@@]6([H])[C@]4([H])CC[C@@]13O)C(=C)C5)O[C@]([H])(C(C)=C)[C@]2([H])O
Download
INCHI for #<Metabolite:0x00007fdb3befcbf8>
InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1
Download
SynonymsNot Available
Molecular FormulaC37H44ClNO5
Average Mass618.21
Monoisotopic Mass617.2908012
IUPAC Name(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol
Traditional Name(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25S,27S,28S)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-(prop-1-en-2-yl)-7,11,32-trioxa-18-azadecacyclo[25.4.2.0^{2,16}.0^{5,15}.0^{6,8}.0^{6,12}.0^{17,31}.0^{19,30}.0^{22,29}.0^{25,28}]tritriaconta-17(31),19(30),20,22(29)-tetraene-5,9-diol
CAS Registry NumberNot Available
SMILES
[H][C@]12O[C@@]11[C@]([H])(CC[C@]3(C)[C@@]4(C)C5=C6C7=C(N5)C=C(Cl)C5=C7[C@@]7([H])[C@]([H])(C[C@]7([H])C(C)(C)O[C@@]6([H])[C@]4([H])CC[C@@]13O)C(=C)C5)O[C@]([H])(C(C)=C)[C@]2([H])O
InChI Identifier
InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1
InChI KeyYWORPEZTBDVGCS-JCMMWUKFSA-N