NP-MRD: Showing NP-Card for Bafilomycin C1 (NP0026758)

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Record Information

Version

1.0

Created at

2021-06-19 18:34:14 UTC

Updated at

2021-06-29 23:52:29 UTC

NP-MRD ID

NP0026758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bafilomycin C1

Provided By

JEOL Database JEOL Logo

Description

Bafilomycin C1 is found in Kitasatospora cheerisanensis and Streptomyces griseus T-1922. It was first documented in 2003 (Moon, S.-S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120343D          

111112  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192120343D          

111112  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0026758

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12-,16-15+,22-13-,23-18-,30-19+/t24-,25+,26+,27-,28-,29-,31-,34-,35+,36-,37+,39-/m0/s1

> <INCHI_KEY>
WUDBXVQNMOTFEE-OABCPTHFSA-N

> <FORMULA>
C39H60O12

> <MOLECULAR_WEIGHT>
720.897

> <EXACT_MASS>
720.408477372

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.95887378536855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-{[(2S,4S,5R,6S)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-4-oxobut-2-enoic acid

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
5.938413049666665

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.688235748712135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2176084544747052

> <JCHEM_PKA_STRONGEST_BASIC>
-0.734456827389011

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999997

> <JCHEM_REFRACTIVITY>
195.64300000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-{[(2S,4S,5R,6S)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
   -1.4432    2.6258   -4.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    2.3058   -4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    2.6533   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    3.1086   -2.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712    3.5648   -1.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0752    2.5974   -1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678    4.7758   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    5.9018   -1.5214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8066    6.8858   -2.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    6.6336   -0.3384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2201    7.1383    0.5826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    5.7119    0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8596    5.8158   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    5.9789    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595    4.8648    2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    5.2013    3.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    3.6371    2.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    3.2406    2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    2.0826    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6867    0.9295    1.4278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8102    0.5524    2.5008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -0.2918    3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    1.2695    0.1691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8721    0.0566   -0.1846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0652   -0.4292   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982    0.4202    0.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7162    0.6200    1.6128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.5392   -0.1771 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0549   -0.5857   -1.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -1.9499    0.5019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6074   -1.8106    1.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0019   -2.7386    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -4.1375    0.8318 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0836   -4.8965    0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -4.7328    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3796   -4.0115    2.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584   -5.5888    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847   -5.6006    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133   -6.4535    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940   -7.1852   -0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -6.3306    1.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6680   -4.8618    0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5580   -6.2496    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -3.9809    0.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9045   -4.5911    0.0799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1026   -3.7173    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -4.8150   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976   -2.6835    0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    1.6037   -0.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    2.4977   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    3.0114   -1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    2.4944   -5.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    3.6697   -4.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469    1.9428   -4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0763    3.1369   -3.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5333    2.9739   -0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    2.4138   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6005    1.6393   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391    5.0217   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    5.5046   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2139    6.3978   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1974    7.7315   -2.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522    7.2821   -1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    7.5114   -0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    7.8605    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567    4.6784    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    5.6919   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971    6.7918   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    5.0425    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    6.0916    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800    6.9373    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    5.5067    2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    4.3515    3.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    6.0231    3.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    2.8753    3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9989    3.9805    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    1.9627    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    0.0839    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -0.5253    4.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    0.2090    3.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.2282    2.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186    2.1486    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -0.7786    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.5796   -1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    0.2718   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -1.4017   -1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    1.3934   -0.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    0.8580    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -0.0503    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    0.3801   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -1.3579   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -0.8050   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -0.9018    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.8522   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -2.2090    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134   -4.0896    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -6.1868   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -5.0041    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2837   -6.9310    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902   -5.0072   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -6.8335    0.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706   -6.1720    2.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -6.8282    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120   -3.8498    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -5.5608    0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -3.4879    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -2.7765   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -4.2379    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -3.8872   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1657   -5.5502   -1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8907   -5.2001   -1.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  2  0
 26 28  1  0
  3  4  2  0
 28 30  1  0
 30 32  1  0
 18 17  1  0
 23 20  1  0
 17 15  2  0
  4  5  1  0
 15 14  1  0
 30 48  1  0
 32 33  1  0
 33 42  1  0
 42 44  1  0
 44 48  1  0
 14 12  1  0
 33 34  1  0
 34 35  1  0
 50 51  2  0
 35 37  1  0
  5  7  2  0
 37 38  2  0
  3  2  1  0
 35 36  2  0
 50  3  1  0
 38 39  1  0
  5  6  1  0
 39 41  1  0
  7  8  1  0
 39 40  2  0
  8  9  1  0
 30 31  1  1
 49 50  1  0
 42 43  1  0
 10 11  1  0
 44 45  1  0
  8 10  1  0
 45 46  1  0
 12 13  1  0
 45 47  1  0
 20 19  1  0
 26 27  1  0
 15 16  1  0
 28 29  1  0
 10 12  1  0
 20 21  1  0
 23 24  1  0
 21 22  1  0
 23 49  1  0
  2  1  1  0
 24 26  1  0
 24 25  1  0
 23 82  1  1
 20 78  1  6
 19 77  1  0
  4 55  1  0
  7 59  1  0
  8 60  1  6
 10 64  1  6
 12 66  1  1
 18 76  1  0
 17 75  1  0
 14 70  1  0
 14 71  1  0
  6 56  1  0
  6 57  1  0
  6 58  1  0
  9 61  1  0
  9 62  1  0
  9 63  1  0
 11 65  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 16 72  1  0
 16 73  1  0
 16 74  1  0
 24 83  1  1
 26 87  1  6
 28 89  1  1
 32 94  1  0
 32 95  1  0
 33 96  1  1
 42100  1  6
 44104  1  1
 37 97  1  0
 38 98  1  0
 41 99  1  0
 31 93  1  0
 43101  1  0
 43102  1  0
 43103  1  0
 45105  1  1
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 27 88  1  0
 29 90  1  0
 29 91  1  0
 29 92  1  0
 22 79  1  0
 22 80  1  0
 22 81  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 25 84  1  0
 25 85  1  0
 25 86  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.443   2.626  -4.596  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.792   2.306  -4.269  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.178   2.653  -2.974  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.430   3.109  -2.807  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.071   3.565  -1.591  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.075   2.597  -1.023  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.868   4.776  -1.038  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.963   5.902  -1.521  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.807   6.886  -2.341  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.248   6.634  -0.338  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.220   7.138   0.583  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.223   5.712   0.378  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.860   5.816  -0.322  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.089   5.979   1.897  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.359   4.865   2.634  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.024   5.201   3.119  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.882   3.637   2.834  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.216   3.241   2.444  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.562   2.083   1.859  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.687   0.930   1.428  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.810   0.552   2.501  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.441  -0.292   3.459  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.828   1.270   0.169  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.872   0.057  -0.185  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.065  -0.429  -1.622  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.598   0.420   0.187  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.716   0.620   1.613  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.774  -0.539  -0.177  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.055  -0.586  -1.684  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.716  -1.950   0.502  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.607  -1.811   1.917  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.002  -2.739   0.224  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.932  -4.138   0.832  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.084  -4.896   0.395  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.219  -4.733   1.114  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.380  -4.011   2.083  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.258  -5.589   0.519  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.485  -5.601   1.057  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.513  -6.454   0.461  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.394  -7.185  -0.502  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.666  -6.331   1.134  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.668  -4.862   0.332  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.558  -6.250   0.974  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.427  -3.981   0.599  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.905  -4.591   0.080  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.103  -3.717   0.469  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.918  -4.815  -1.435  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.598  -2.684   0.002  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.721   1.604  -0.923  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.231   2.498  -1.826  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.122   3.011  -1.791  0.00  0.00           O+0
HETATM   52  H   UNK     0      -1.323   2.494  -5.676  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.212   3.670  -4.359  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.747   1.943  -4.102  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.076   3.137  -3.684  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.533   2.974  -0.102  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.882   2.414  -1.741  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.601   1.639  -0.786  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.439   5.022  -0.141  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.189   5.505  -2.187  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.214   6.398  -3.234  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.197   7.731  -2.677  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.652   7.282  -1.768  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.716   7.511  -0.728  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.699   7.861   0.142  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.557   4.678   0.247  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.958   5.692  -1.405  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.397   6.792  -0.140  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.172   5.043   0.034  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.074   6.092   2.366  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.580   6.937   2.061  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.663   5.507   2.285  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.508   4.351   3.613  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.020   6.023   3.841  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.279   2.875   3.325  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.999   3.981   2.608  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.611   1.963   1.597  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.340   0.084   1.172  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.711  -0.525   4.238  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.296   0.209   3.922  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.758  -1.228   2.990  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.219   2.149   0.416  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.157  -0.779   0.465  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.126  -0.580  -1.851  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.647   0.272  -2.348  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.599  -1.402  -1.782  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.828   1.393  -0.266  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.157   0.858   1.992  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.656  -0.050   0.268  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.853   0.380  -2.159  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.480  -1.358  -2.199  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.113  -0.805  -1.865  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.281  -0.902   2.087  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.172  -2.852  -0.854  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.874  -2.209   0.626  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.913  -4.090   1.929  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.990  -6.187  -0.344  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.756  -5.004   1.920  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.284  -6.931   0.667  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.790  -5.007  -0.749  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.749  -6.833   0.527  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.371  -6.172   2.050  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.477  -6.828   0.834  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.312  -3.850   1.683  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.059  -5.561   0.567  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.091  -3.488   1.539  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.115  -2.777  -0.086  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.042  -4.238   0.251  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.726  -3.887  -1.983  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.166  -5.550  -1.736  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.891  -5.200  -1.760  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   50                                                  
CONECT    4    3    5   55                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5   56   57   58                                             
CONECT    7    5    8   59                                                  
CONECT    8    7    9   10   60                                             
CONECT    9    8   61   62   63                                             
CONECT   10   11    8   12   64                                             
CONECT   11   10   65                                                       
CONECT   12   14   13   10   66                                             
CONECT   13   12   67   68   69                                             
CONECT   14   15   12   70   71                                             
CONECT   15   17   14   16                                                  
CONECT   16   15   72   73   74                                             
CONECT   17   18   15   75                                                  
CONECT   18   19   17   76                                                  
CONECT   19   18   20   77                                                  
CONECT   20   23   19   21   78                                             
CONECT   21   20   22                                                       
CONECT   22   21   79   80   81                                             
CONECT   23   20   24   49   82                                             
CONECT   24   23   26   25   83                                             
CONECT   25   24   84   85   86                                             
CONECT   26   28   27   24   87                                             
CONECT   27   26   88                                                       
CONECT   28   26   30   29   89                                             
CONECT   29   28   90   91   92                                             
CONECT   30   28   32   48   31                                             
CONECT   31   30   93                                                       
CONECT   32   30   33   94   95                                             
CONECT   33   32   42   34   96                                             
CONECT   34   33   35                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38   97                                                  
CONECT   38   37   39   98                                                  
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   99                                                       
CONECT   42   33   44   43  100                                             
CONECT   43   42  101  102  103                                             
CONECT   44   42   48   45  104                                             
CONECT   45   44   46   47  105                                             
CONECT   46   45  106  107  108                                             
CONECT   47   45  109  110  111                                             
CONECT   48   30   44                                                       
CONECT   49   50   23                                                       
CONECT   50   51    3   49                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    4                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   16                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  224    0
END

RDKit          3D

111112  0  0  0  0  0  0  0  0999 V2000
   -1.4432    2.6258   -4.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    2.3058   -4.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    2.6533   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    3.1086   -2.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀O₁₂

Average Mass

720.8970 Da

Monoisotopic Mass

720.40848 Da

IUPAC Name

(2E)-4-{[(2S,4S,5R,6S)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl]oxy}-4-oxobut-2-enoic acid

Traditional Name

(2E)-4-{[(2S,4S,5R,6S)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-6-isopropyl-5-methyloxan-4-yl]oxy}-4-oxobut-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(\[H])=C(/[H])C(=O)O[C@@]1([H])C([H])([H])[C@](O[H])(O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C(OC([H])([H])[H])=C(\[H])/C(=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])\C(=C(\[H])/C(/[H])=C([H])\[C@]1([H])OC([H])([H])[H])C([H])([H])[H])/C([H])([H])[H]

InChI Identifier

InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12-,16-15+,22-13-,23-18-,30-19+/t24-,25+,26+,27-,28-,29-,31-,34-,35+,36-,37+,39-/m0/s1

InChI Key

WUDBXVQNMOTFEE-OABCPTHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kitasatospora cheerisanensis	JEOL database	Moon, S.-S., et al, J. Antibiotics 56, 856 (2003)
Streptomyces griseus T-1922	Bacteria	KNApSAcK

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	4.21	ALOGPS
logP	5.94	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	195.64 m³·mol⁻¹	ChemAxon
Polarizability	78.96 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Moon, S.-S., et al. (2003). Moon, S.-S., et al, J. Antibiotics 56, 856 (2003). J. Antibiotics.

Showing NP-Card for Bafilomycin C1 (NP0026758)

MOL for NP0026758 (Bafilomycin C1)

3D MOL for NP0026758 (Bafilomycin C1)

3D SDF for NP0026758 (Bafilomycin C1)

3D-SDF for NP0026758 (Bafilomycin C1)

PDB for NP0026758 (Bafilomycin C1)

3D PDB for NP0026758 (Bafilomycin C1)

SMILES for NP0026758 (Bafilomycin C1)

INCHI for NP0026758 (Bafilomycin C1)

Structure for NP0026758 (Bafilomycin C1)

3D Structure for NP0026758 (Bafilomycin C1)