NP-MRD: Showing NP-Card for Saprolmycin E (NP0011200)

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Record Information

Version

2.0

Created at

2021-01-05 20:58:32 UTC

Updated at

2021-07-15 17:08:14 UTC

NP-MRD ID

NP0011200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saprolmycin E

Provided By

NPAtlas

Description

Saprolmycin E is found in Streptomyces. Based on a literature review very few articles have been published on (3S,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

107114  0  0  0  0            999 V2000
  -11.4657    0.4460    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4106   -1.0202    2.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2519   -1.2998    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3829   -1.0680    0.5371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1208   -1.2134   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7250   -0.0529   -0.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7146    0.2935   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -0.3568   -1.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7452    0.9551   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    1.4628   -2.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367    1.5900   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0293    2.9564   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    0.9957   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    0.1482    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -0.2008    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272    0.3452    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.3155    0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3150    2.5480    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5949    1.0376    0.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1808   -0.4065    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.2228    1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520   -0.0343   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.8800   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    1.2770   -2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174    0.7771   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0490   -0.1233   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.6950   -0.9098 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2766   -0.0220   -1.9580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7343   -0.4178   -1.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4553    0.4143   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -0.2697   -0.3825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4380   -0.8364   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    0.0165    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1067   -0.4640    1.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1740   -1.4969    1.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9501   -1.1436   -0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5357    0.0854    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9469    0.0457    0.1123 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3153    0.9683   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908    1.9301   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7686    2.0254    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2629    3.0953    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7277    0.7750    1.4029 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6309   -0.2199    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    0.3540    1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.9112   -1.1067 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5288   -0.8095   -2.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816    0.2995   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929   -1.0485    0.4310 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6103   -1.2969    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.4543    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8721    1.3909   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3616   -2.0361   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6309   -1.4413    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7468   -1.1292    2.3378 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3565    0.6738    3.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5551    0.6885    3.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4053    1.0993    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5796   -0.3766   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914   -1.0851   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4998    3.2844   -1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2531   -0.9044    2.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9283   -1.4647   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864    0.9916   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    0.7957   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    1.0327    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298   -0.8274    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572    0.4298    1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -2.4931    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110   -1.4380    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258   -1.9592   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1925   -1.0173   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    0.8559   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4889    2.6357   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0275    0.9179    2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8359   -1.1071    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6049    0.2227    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878   -0.5810   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603   -1.7328   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2686   -1.8950    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  5  1  1  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
  -11.4657    0.4460    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4106   -1.0202    2.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2519   -1.2998    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3829   -1.0680    0.5371 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8894   -1.2228    1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2766   -0.0220   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.4178   -1.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4553    0.4143   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -0.2697   -0.3825 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121373D          

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M  END
> <DATABASE_ID>
NP0011200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@@]2(O[H])C(=O)C([H])([H])[C@](O[C@]3([H])O[C@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)C([H])=C3[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-33(56-21(29)3)58-40-22(4)53-30(16-28(40)46)23-6-7-24-35(37(23)48)38(49)25-14-15-42(51)18-41(5,59-34-12-9-27(45)20(2)55-34)17-31(47)43(42,52)36(25)39(24)50/h6-9,11-12,14-15,19-22,28-30,32-34,40,46,48,51-52H,10,13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33-,34-,40+,41+,42-,43-/m0/s1

> <INCHI_KEY>
YPBBSZLQXSUPEP-VFZXOFDQSA-N

> <FORMULA>
C43H48O16

> <MOLECULAR_WEIGHT>
820.841

> <EXACT_MASS>
820.294235466

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
86.41219747364667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.3771250793333296

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154581678896944

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789803742036752

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2294463928102664

> <JCHEM_POLAR_SURFACE_AREA>
230.87999999999994

> <JCHEM_REFRACTIVITY>
207.32470000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
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   13.8359   -1.1071    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6049    0.2227    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878   -0.5810   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603   -1.7328   -1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350   -1.2772   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9188   -1.4067   -3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707    0.2403   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -2.0377   -0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6657   -1.4253    2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.3996    2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -2.2285    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -1.8950    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1917   -2.5808   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2563   -2.8941    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 36 46  1  0
 46 47  1  0
 46 48  1  0
 31 49  1  0
 49 50  1  0
 49 51  1  0
 26 52  2  0
 52 53  1  0
 23 54  1  0
 54 55  2  0
  4 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 58  2  1  0
 19  6  1  0
 52 22  1  0
 17 11  1  0
 51 27  1  0
 54 13  1  0
 48 33  1  0
 45 38  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  1
  4 64  1  1
  7 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
 12 70  1  0
 15 71  1  0
 16 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 24 76  1  0
 25 77  1  0
 27 78  1  6
 28 79  1  0
 28 80  1  0
 29 81  1  6
 30 82  1  0
 31 83  1  1
 33 84  1  1
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  6
 38 90  1  6
 39 91  1  0
 40 92  1  0
 43 93  1  1
 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  6
 47 98  1  0
 47 99  1  0
 47100  1  0
 49101  1  6
 50102  1  0
 50103  1  0
 50104  1  0
 53105  1  0
 56106  1  0
 57107  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -11.466   0.446   2.989  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.411  -1.020   2.605  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.252  -1.300   1.898  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.383  -1.068   0.537  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.121  -1.213  -0.038  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.725  -0.053  -0.705  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.715   0.294  -1.815  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.418  -0.357  -1.406  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.745   0.955  -1.605  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.619   1.463  -2.693  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.237   1.590  -0.323  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.029   2.956  -0.524  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.900   0.996  -0.117  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.543   0.148   0.801  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.541  -0.201   1.818  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.727   0.345   1.774  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.188   1.315   0.776  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.315   2.548   1.499  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.595   1.038   0.293  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.181  -0.407   0.865  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.889  -1.223   1.768  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.152  -0.034  -0.097  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.511   0.880  -1.093  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.586   1.277  -2.029  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.317   0.777  -1.982  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.049  -0.123  -1.005  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.429  -0.695  -0.910  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.277  -0.022  -1.958  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.734  -0.418  -1.841  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.455   0.414  -2.692  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.202  -0.270  -0.383  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.438  -0.836  -0.220  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.386   0.017   0.303  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.107  -0.464   1.508  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.174  -1.497   1.222  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.950  -1.144  -0.037  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.536   0.085   0.209  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.947   0.046   0.112  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.315   0.968  -0.950  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.191   1.930  -0.744  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.769   2.025   0.590  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.263   3.095   1.009  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.728   0.775   1.403  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.631  -0.220   0.702  0.00  0.00           C+0
HETATM   45  O   UNK     0      11.405   0.354   1.378  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.875  -0.911  -1.107  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.529  -0.810  -2.474  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.282   0.300  -0.757  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.193  -1.048   0.431  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.610  -1.297   1.849  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.926  -0.454   0.366  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.872  -0.538  -0.050  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.587  -1.431   0.954  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.872   1.391  -1.105  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.146   2.219  -2.033  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.362  -2.036  -0.024  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.480  -2.212   0.660  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.631  -1.441   1.884  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.747  -1.129   2.338  0.00  0.00           O+0
HETATM   60  H   UNK     0     -12.357   0.674   3.587  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.555   0.689   3.568  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.405   1.099   2.072  0.00  0.00           H+0
HETATM   63  H   UNK     0     -11.366  -1.602   3.549  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.790  -0.046   0.325  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.249   0.288  -2.820  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.117   1.330  -1.668  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.580  -0.377  -1.838  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.791  -1.085  -0.850  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.609  -0.818  -2.398  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.500   3.284  -1.341  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.253  -0.904   2.573  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.432   0.039   2.563  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.520   3.276   0.845  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.183   0.809   1.225  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.034   1.989  -0.111  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.869   1.974  -2.785  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.407   1.082  -2.710  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.391  -1.769  -1.157  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.919  -0.325  -2.958  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.260   1.081  -1.917  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.928  -1.465  -2.150  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.886   0.992  -3.250  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.162   0.796  -0.068  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.953   1.033   0.537  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.430  -0.827   2.275  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.657   0.430   1.927  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.739  -2.493   1.219  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.911  -1.438   2.065  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.626  -1.959  -0.269  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.193  -1.017  -0.162  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.861   0.856  -1.916  0.00  0.00           H+0
HETATM   92  H   UNK     0      12.489   2.636  -1.512  0.00  0.00           H+0
HETATM   93  H   UNK     0      13.027   0.918   2.442  0.00  0.00           H+0
HETATM   94  H   UNK     0      13.836  -1.107   1.351  0.00  0.00           H+0
HETATM   95  H   UNK     0      14.605   0.223   0.445  0.00  0.00           H+0
HETATM   96  H   UNK     0      13.188  -0.581  -0.242  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.160  -1.733  -1.031  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.535  -1.277  -2.433  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.919  -1.407  -3.181  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.571   0.240  -2.841  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.086  -2.038  -0.085  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.666  -1.425   2.460  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.088  -0.400   2.313  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.161  -2.228   1.988  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.269  -1.895   1.144  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.192  -2.581  -0.942  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.256  -2.894   0.335  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   58   63                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   56   64                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6   65   66   67                                             
CONECT    8    6    9   68   69                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   17                                             
CONECT   12   11   70                                                       
CONECT   13   11   14   54                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   71                                                  
CONECT   16   15   17   72                                                  
CONECT   17   16   18   19   11                                             
CONECT   18   17   73                                                       
CONECT   19   17    6   74   75                                             
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   52                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25   76                                                  
CONECT   25   24   26   77                                                  
CONECT   26   25   27   52                                                  
CONECT   27   26   28   51   78                                             
CONECT   28   27   29   79   80                                             
CONECT   29   28   30   31   81                                             
CONECT   30   29   82                                                       
CONECT   31   29   32   49   83                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   48   84                                             
CONECT   34   33   35   85   86                                             
CONECT   35   34   36   87   88                                             
CONECT   36   35   37   46   89                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   45   90                                             
CONECT   39   38   40   91                                                  
CONECT   40   39   41   92                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   93                                             
CONECT   44   43   94   95   96                                             
CONECT   45   43   38                                                       
CONECT   46   36   47   48   97                                             
CONECT   47   46   98   99  100                                             
CONECT   48   46   33                                                       
CONECT   49   31   50   51  101                                             
CONECT   50   49  102  103  104                                             
CONECT   51   49   27                                                       
CONECT   52   26   53   22                                                  
CONECT   53   52  105                                                       
CONECT   54   23   55   13                                                  
CONECT   55   54                                                            
CONECT   56    4   57  106                                                  
CONECT   57   56   58  107                                                  
CONECT   58   57   59    2                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    4                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70   12                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   50                                                            
CONECT  104   50                                                            
CONECT  105   53                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  228    0
END

RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
  -11.4657    0.4460    2.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4106   -1.0202    2.6051 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2519   -1.2998    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3829   -1.0680    0.5371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1208   -1.2134   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7250   -0.0529   -0.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7146    0.2935   -1.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180   -0.3568   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452    0.9551   -1.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190    1.4628   -2.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2367    1.5900   -0.3230 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0293    2.9564   -0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    0.9957   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5432    0.1482    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5408   -0.2008    1.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7272    0.3452    1.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1881    1.3155    0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3150    2.5480    1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5949    1.0376    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808   -0.4065    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.2228    1.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4286   -0.6950   -0.9098 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2766   -0.0220   -1.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.4178   -1.8409 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4553    0.4143   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -0.2697   -0.3825 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4380   -0.8364   -0.2195 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3859    0.0165    0.3028 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1067   -0.4640    1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740   -1.4969    1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501   -1.1436   -0.0369 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5357    0.0854    0.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3153    0.9683   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908    1.9301   -0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2629    3.0953    1.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6309   -0.2199    0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    0.3540    1.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2816    0.2995   -0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6103   -1.2969    1.8489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.4543    0.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -0.5378   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -1.4309    0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    1.3909   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    2.2190   -2.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3616   -2.0361   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1925   -1.0173   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2563   -2.8941    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₄₈O₁₆

Average Mass

820.8410 Da

Monoisotopic Mass

820.29424 Da

IUPAC Name

(3S,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

(3S,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC(CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C=C[C@]3(O)C[C@@](C)(CC(=O)[C@]13O)O[C@@H]1O[C@@H](C)C(=O)C=C1)C2=O

InChI Identifier

InChI=1S/C43H48O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-33(56-21(29)3)58-40-22(4)53-30(16-28(40)46)23-6-7-24-35(37(23)48)38(49)25-14-15-42(51)18-41(5,59-34-12-9-27(45)20(2)55-34)17-31(47)43(42,52)36(25)39(24)50/h6-9,11-12,14-15,19-22,28-30,32-34,40,46,48,51-52H,10,13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33?,34-,40+,41+,42-,43-/m0/s1

InChI Key

YPBBSZLQXSUPEP-VFZXOFDQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	23093030

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.95	ALOGPS
logP	3.38	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	230.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	207.32 m³·mol⁻¹	ChemAxon
Polarizability	86.41 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013794

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437920

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Saprolmycin E (NP0011200)

MOL for NP0011200 (Saprolmycin E)

3D MOL for NP0011200 (Saprolmycin E)

3D SDF for NP0011200 (Saprolmycin E)

3D-SDF for NP0011200 (Saprolmycin E)

PDB for NP0011200 (Saprolmycin E)

3D PDB for NP0011200 (Saprolmycin E)

SMILES for NP0011200 (Saprolmycin E)

INCHI for NP0011200 (Saprolmycin E)

Structure for NP0011200 (Saprolmycin E)

3D Structure for NP0011200 (Saprolmycin E)