NP-MRD: Showing NP-Card for Aabomycin A (NP0021597)

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Record Information

Version

2.0

Created at

2021-01-06 06:53:02 UTC

Updated at

2021-07-15 17:36:46 UTC

NP-MRD ID

NP0021597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aabomycin A

Provided By

NPAtlas

Description

Aabomycin A is found in Streptomyces. Aabomycin A was first documented in 1969 (PMID: 5350501). Based on a literature review very few articles have been published on (1R,2E,7R,8E,10R,12R,13S,17R)-7-[(2R,4R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-17-hydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-2,10,12,20-tetramethyl-14,21-dioxabicyclo[15.3.1]Henicosa-2,8,19-trien-15-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108003D          

116118  0  0  0  0            999 V2000
    8.3344   -5.2029    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -4.2454    0.8459 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0935   -2.8729    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745   -2.6933    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170   -1.7337    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7234   -1.9450   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -1.5532    0.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9230   -1.3026    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -0.3370   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4091    0.8196    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.1735    0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4966    0.9690   -0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6470    0.8702   -2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    1.1730   -0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6160    2.2917   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5592   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.5463   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.8045    0.5043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5393    4.7402    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2519    5.9845    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    4.9192   -1.2764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1836    5.2343   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    5.5020   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    6.1497   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    5.1492    0.7716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6880    4.1796    0.7504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8046    4.6910    1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    5.5679    2.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406    3.5004    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    2.8182    0.0609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7469    1.3847    0.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7326    0.4167   -0.3818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4887   -0.7078    0.5737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2358   -1.9178   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -2.8411    0.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6740   -3.2559   -1.3282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9034   -4.1011   -1.2721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8682   -5.1339   -2.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -4.6469    0.1073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9630   -3.8630    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -4.9441    0.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3021   -6.3305    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -3.9866    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.4077    1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.9263    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6611   -0.6363    0.5836 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1902   -0.0516   -0.6705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1614    0.3263   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3032   -5.4370    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6730   -2.5041   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -2.4779   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -2.4285    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -1.8016    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -0.5671   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    1.7546    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    0.9248   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.6333    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.0150    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -1.1496   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    1.9054   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -0.0705   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.0727   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    1.7071   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    1.4202    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    2.8357    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    4.2589    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    6.3024    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4888    4.0208   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6139    5.8543   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    5.8833   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5948    6.3124    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    4.9199    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725    3.0275    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    3.3219   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    2.8208   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    1.2723   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    1.1619    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.0346   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.9753   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.8789    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194   -2.4478    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -2.3585   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -3.8620   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8347   -3.5208   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -5.0329   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099   -5.6351   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246   -3.3799    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -5.0228    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -6.3869    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -7.1201    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -6.5535   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.2318    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1855   -0.6981   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -3.2877    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -3.0075   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -3.0283    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.4244    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8804   -0.7917   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.9201   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.0495   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.5053   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 23 24  1  0  0  0  0
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M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
    8.3344   -5.2029    1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5899   -4.2454    0.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -2.8729    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9745   -2.6933    1.8897 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170   -1.7337    0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7234   -1.9450   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424   -1.5532    0.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9230   -1.3026    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -0.3370   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4091    0.8196    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.1735    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    0.9690   -0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6470    0.8702   -2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    1.1730   -0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6160    2.2917   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5592   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.5463   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210    3.8045    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    4.7402    0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2519    5.9845    0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    4.9192   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836    5.2343   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108003D          

116118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@@]([H])(C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[C@]2(O[H])O[C@@]([H])(C(=C([H])C2([H])[H])C([H])([H])[H])\C(=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C2([H])[H])\C([H])=C([H])/[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/b16-15-,24-13-/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1

> <INCHI_KEY>
VIOYQVOQUWWSAB-MZWMSXPXSA-N

> <FORMULA>
C40H66O10

> <MOLECULAR_WEIGHT>
706.958

> <EXACT_MASS>
706.465598325

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.05693637748762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,6R,8R,9Z,11R,15Z,17R)-11-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
6.723948032666664

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.148796457872876

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.692745499688044

> <JCHEM_PKA_STRONGEST_BASIC>
-3.001417911815169

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
194.29950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,6R,8R,9Z,11R,15Z,17R)-11-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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    7.7234   -1.9450   -1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9230   -1.3026    1.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -0.3370   -0.1946 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4091    0.8196    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002   -0.1735    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966    0.9690   -0.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6470    0.8702   -2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    1.1730   -0.3844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6160    2.2917   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    3.5592   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    4.5463   -1.2992 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0441    5.5020   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2358   -1.9178   -0.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6740   -3.2559   -1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9630   -3.8630    0.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010   -4.9441    0.8332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3021   -6.3305    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8293   -3.9866    0.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.4077    1.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.9263    1.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.2194    0.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5457   -2.6962    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.6363    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902   -0.0516   -0.6705 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1614    0.3263   -1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   -6.1473    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032   -5.4370    1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5674   -4.6874    2.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811   -4.3067    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8412   -4.5202   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0603   -0.8036    0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283   -0.9839   -1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -2.5041   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718   -2.4779   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -2.4285    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1184   -1.8016    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8259   -0.5671   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8557    1.7546    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379    0.9248   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8216    0.6333    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.0150    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -1.1496   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9932    1.9054   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324   -0.0705   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    1.0727   -2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    1.7071   -2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343    1.4202    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    2.8357    0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    4.2589    1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784    6.3024    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    5.8133   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    4.0208   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    5.2362   -2.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    5.8543   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1315    5.8833   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731    7.2572   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    6.0680    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2898    6.0212    2.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    6.3124    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779    4.9199    3.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8725    3.0275    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    3.3219   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    2.8208   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    1.2723   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    1.1619    1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2061   -0.0346   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    0.9753   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -0.8789    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194   -2.4478    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -2.3585   -1.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -3.8620   -1.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8347   -3.5208   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -5.0329   -2.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099   -5.6351   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5246   -3.3799    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677   -5.0228    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -6.3869    0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397   -7.1201    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -6.5535   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9381    0.2318    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -1.1310    2.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.6981   -0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -3.2877    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261   -3.0075   -0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -3.0283    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765   -1.4244    0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7035    0.1537    1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -0.7917   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    0.9201   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    1.0495   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3111   -0.5053   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 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
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 33 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 14  1  0
 26 19  1  0
 43 35  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  5 56  1  1
  6 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  6
  8 61  1  0
  9 62  1  6
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  1
 13 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  1
 18 73  1  0
 18 74  1  0
 20 75  1  0
 21 76  1  0
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 22 78  1  0
 24 79  1  0
 24 80  1  0
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 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  1
 35 94  1  1
 36 95  1  0
 36 96  1  0
 37 97  1  6
 38 98  1  0
 39 99  1  6
 40100  1  0
 41101  1  1
 42102  1  0
 42103  1  0
 42104  1  0
 44105  1  0
 45106  1  0
 46107  1  6
 47108  1  0
 47109  1  0
 47110  1  0
 48111  1  0
 48112  1  0
 49113  1  6
 50114  1  0
 50115  1  0
 50116  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.334  -5.203   1.740  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.590  -4.245   0.846  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.094  -2.873   1.075  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.975  -2.693   1.890  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.517  -1.734   0.307  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.723  -1.945  -1.191  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.042  -1.553   0.616  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.923  -1.303   1.978  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.579  -0.337  -0.195  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.409   0.820   0.279  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.100  -0.174   0.037  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.497   0.969  -0.695  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.647   0.870  -2.193  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.030   1.173  -0.384  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.616   2.292  -1.159  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.429   3.559  -0.711  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.923   4.546  -1.299  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.621   3.805   0.504  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.539   4.740   0.215  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.252   5.984   0.750  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.739   4.919  -1.276  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.184   5.234  -1.581  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.044   5.502  -0.607  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.336   6.150  -0.957  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.685   5.149   0.772  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.688   4.180   0.750  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.805   4.691   1.599  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.328   5.568   2.679  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.341   3.500   1.379  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.240   2.818   0.061  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.747   1.385   0.211  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.733   0.417  -0.382  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.489  -0.708   0.574  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.236  -1.918  -0.055  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.257  -2.841   0.066  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.674  -3.256  -1.328  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.903  -4.101  -1.272  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.868  -5.134  -2.235  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.072  -4.647   0.107  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.963  -3.863   0.873  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.801  -4.944   0.833  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.302  -6.330   0.455  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.829  -3.987   0.733  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.630  -0.408   1.710  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.411  -0.926   1.766  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.746  -1.219   0.467  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.546  -2.696   0.237  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.661  -0.636   0.584  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.190  -0.052  -0.671  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.161   0.326  -1.687  0.00  0.00           C+0
HETATM   51  H   UNK     0       7.753  -6.147   1.903  0.00  0.00           H+0
HETATM   52  H   UNK     0       9.303  -5.437   1.248  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.567  -4.687   2.687  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.481  -4.307   0.998  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.841  -4.520  -0.204  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.060  -0.804   0.572  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.828  -0.984  -1.716  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.673  -2.504  -1.377  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.872  -2.478  -1.643  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.459  -2.429   0.291  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.118  -1.802   2.309  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.826  -0.567  -1.253  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.856   1.755   0.362  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.338   0.925  -0.349  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.822   0.633   1.316  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.975  -0.015   1.140  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.620  -1.150  -0.168  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.993   1.905  -0.374  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.232  -0.071  -2.606  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.687   1.073  -2.522  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.029   1.707  -2.622  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.934   1.420   0.698  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.248   2.836   0.936  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.280   4.259   1.265  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.578   6.302   0.332  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.171   5.813  -1.619  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.489   4.021  -1.849  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.496   5.236  -2.604  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.614   5.854  -1.994  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.131   5.883  -0.221  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.173   7.257  -0.980  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.209   6.068   1.217  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.290   6.021   2.359  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.595   6.312   3.017  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.578   4.920   3.565  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.872   3.027   2.224  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.904   3.322  -0.687  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.216   2.821  -0.358  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.727   1.272  -0.273  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.871   1.162   1.284  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.206  -0.035  -1.296  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.874   0.975  -0.704  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.524  -0.879   1.015  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.119  -2.448   0.655  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.888  -2.358  -1.940  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.865  -3.862  -1.776  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.835  -3.521  -1.524  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.048  -5.033  -2.798  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.610  -5.635  -0.004  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.525  -3.380   0.189  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.068  -5.023   1.928  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.246  -6.387   0.748  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.840  -7.120   1.032  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.422  -6.553  -0.610  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.938   0.232   2.538  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.913  -1.131   2.711  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.186  -0.698  -0.378  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.108  -3.288   1.005  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.826  -3.007  -0.806  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.509  -3.028   0.353  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.377  -1.424   0.961  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.704   0.154   1.390  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.880  -0.792  -1.172  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.704   0.920  -2.482  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.537   1.050  -1.228  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.311  -0.505  -2.210  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   56                                             
CONECT    6    5   57   58   59                                             
CONECT    7    5    8    9   60                                             
CONECT    8    7   61                                                       
CONECT    9    7   10   11   62                                             
CONECT   10    9   63   64   65                                             
CONECT   11    9   12   66   67                                             
CONECT   12   11   13   14   68                                             
CONECT   13   12   69   70   71                                             
CONECT   14   12   15   49   72                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   73   74                                             
CONECT   19   18   20   21   26                                             
CONECT   20   19   75                                                       
CONECT   21   19   22   76   77                                             
CONECT   22   21   23   78                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   79   80   81                                             
CONECT   25   23   26   27   82                                             
CONECT   26   25   19                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27   83   84   85                                             
CONECT   29   27   30   86                                                  
CONECT   30   29   31   87   88                                             
CONECT   31   30   32   89   90                                             
CONECT   32   31   33   91   92                                             
CONECT   33   32   34   44   93                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   43   94                                             
CONECT   36   35   37   95   96                                             
CONECT   37   36   38   39   97                                             
CONECT   38   37   98                                                       
CONECT   39   37   40   41   99                                             
CONECT   40   39  100                                                       
CONECT   41   39   42   43  101                                             
CONECT   42   41  102  103  104                                             
CONECT   43   41   35                                                       
CONECT   44   33   45  105                                                  
CONECT   45   44   46  106                                                  
CONECT   46   45   47   48  107                                             
CONECT   47   46  108  109  110                                             
CONECT   48   46   49  111  112                                             
CONECT   49   48   50   14  113                                             
CONECT   50   49  114  115  116                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   22                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   28                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

RDKit          3D

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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Venturicidin b	MeSH

Chemical Formula

C₄₀H₆₆O₁₀

Average Mass

706.9580 Da

Monoisotopic Mass

706.46560 Da

IUPAC Name

(1R,5S,6R,8R,9Z,11R,15Z,17R)-11-{[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4,6-dimethyl-7-oxononan-2-yl]-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)[C@@H](C)[C@@H](O)[C@H](C)C[C@@H](C)[C@H]1OC(=O)C[C@@]2(O)CC=C(C)[C@H](O2)\C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)\C=C/[C@H](C)C[C@H]1C

InChI Identifier

InChI=1S/C40H66O10/c1-10-32(41)29(8)36(44)26(5)20-28(7)38-27(6)19-23(2)15-16-31(48-35-21-33(42)37(45)30(9)47-35)14-12-11-13-24(3)39-25(4)17-18-40(46,50-39)22-34(43)49-38/h13,15-17,23,26-31,33,35-39,42,44-46H,10-12,14,18-22H2,1-9H3/b16-15-,24-13-/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36-,37+,38-,39+,40+/m0/s1

InChI Key

VIOYQVOQUWWSAB-MZWMSXPXSA-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	5350501

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	4.27	ALOGPS
logP	6.72	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	194.3 m³·mol⁻¹	ChemAxon
Polarizability	81.06 Å³	ChemAxon
Number of Rings	3	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

NPA021223

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32698613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137699660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aizawa S, Nakamura Y, Shirato S, Taguchi R, Yamaguchi I: Aabomycin A, a new antibiotic. I. Production, isolation and properties of aabomycin A. J Antibiot (Tokyo). 1969 Oct;22(10):457-62. [PubMed:5350501 ]

Showing NP-Card for Aabomycin A (NP0021597)

MOL for NP0021597 (Aabomycin A)

3D MOL for NP0021597 (Aabomycin A)

3D SDF for NP0021597 (Aabomycin A)

3D-SDF for NP0021597 (Aabomycin A)

PDB for NP0021597 (Aabomycin A)

3D PDB for NP0021597 (Aabomycin A)

SMILES for NP0021597 (Aabomycin A)

INCHI for NP0021597 (Aabomycin A)

Structure for NP0021597 (Aabomycin A)

3D Structure for NP0021597 (Aabomycin A)