NP-MRD: Showing NP-Card for 4'-acetylchrysomycin A (NP0016951)

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Record Information

Version

2.0

Created at

2021-01-06 01:48:08 UTC

Updated at

2021-07-15 17:24:09 UTC

NP-MRD ID

NP0016951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-acetylchrysomycin A

Provided By

NPAtlas

Description

4'-acetylchrysomycin A is found in bacterium. Based on a literature review very few articles have been published on 4'-acetylchrysomycin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104193D          

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  Mrv1652306242104193D          

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    5.1238    1.7952    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.6275    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -0.4743    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.4457    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    0.6458    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.7916    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    2.9167    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    1.7866    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.8688    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.7189   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.3573   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.4551   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -1.6017   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -2.6894   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -3.8406   -1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -4.0614   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.6147   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -3.6998   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -4.9059   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -3.5664   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -2.3956   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.2906   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.0480   -0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9267    0.0348    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    0.8020    1.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3159    0.0295    2.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    1.1870    0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1730    0.3082    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    0.7149    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5460   -0.1744    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1498    1.3148   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    2.1590   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1407   -0.3810   -2.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.4366   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    5.2181    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    3.4782    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    4.9849    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9061   -0.2468    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.3550   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -1.4486   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    3.8213    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -1.7574   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -3.2044   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -4.9434   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -4.2318   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -5.2696   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -4.4025   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -2.3641   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    0.8536   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.7329    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.1218    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.4082    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -1.0714    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    2.2133    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128    0.2371    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823   -0.2008    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -1.2011    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    2.1952   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.4074   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    1.4119   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    3.0322   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -0.9289   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.4430   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 21 23  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 40  2  0  0  0  0
 10  3  1  0  0  0  0
 40 14  1  0  0  0  0
 15  8  1  0  0  0  0
 40 20  1  0  0  0  0
 38 26  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  4 44  1  0  0  0  0
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 10 48  1  0  0  0  0
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 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  1  0  0  0
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 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  1  0  0  0
 39 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(OC([H])([H])[H])=C([H])C3=C(OC(=O)C4=C([H])C(C([H])=C([H])[H])=C([H])C(OC([H])([H])[H])=C34)C2=C(C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H30O10/c1-7-15-10-18-22(20(11-15)36-5)17-12-21(37-6)24-19(32)9-8-16(23(24)25(17)40-29(18)34)26-27(33)30(4,35)28(13(2)38-26)39-14(3)31/h7-13,26-28,32-33,35H,1H2,2-6H3/t13-,26+,27+,28+,30+/m1/s1

> <INCHI_KEY>
LTQMETLCTOYANG-RJGDZKQVSA-N

> <FORMULA>
C30H30O10

> <MOLECULAR_WEIGHT>
550.56

> <EXACT_MASS>
550.183897166

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
58.49670289283989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-4,5-dihydroxy-2,4-dimethyloxan-3-yl acetate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.043889553333333

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.604595748966211

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.521047674636552

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7086503295083597

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
143.34720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6S)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-4,5-dihydroxy-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
    6.3605    4.2651    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    4.1438    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.9272    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.7952    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.6275    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -0.4743    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -0.4457    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    0.6458    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.7916    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    2.9167    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    1.7866    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.8688    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.7189   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.3573   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.4551   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -1.6017   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -2.6894   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0115   -3.8406   -1.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -4.0614   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.6147   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -3.6998   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963   -4.9059   -1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -3.5664   -1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -2.3956   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -1.2906   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001   -0.0480   -0.5998 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9267    0.0348    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513    0.8020    1.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3159    0.0295    2.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742    1.1870    0.6015 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1730    0.3082    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3900    0.7149    1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5460   -0.1744    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5491    1.9403    1.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    1.1801   -0.9054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1498    1.3148   -1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    2.1590   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2330   -0.2160   -1.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1407   -0.3810   -2.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.4366   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    5.2181    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    3.4782    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    4.9849    1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.7395    0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -0.2468    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.3550   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0721   -1.4486   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658    3.8213    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -1.7574   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -3.2044   -1.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178   -4.9434   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409   -4.2318   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713   -5.2696   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -4.4025   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8641   -2.3641   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    0.8536   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.7329    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059    0.1218    2.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.4082    3.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -1.0714    2.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    2.2133    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4128    0.2371    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8823   -0.2008    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -1.2011    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    2.1952   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.4074   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    1.4119   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3633    3.0322   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -0.9289   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.4430   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  1  0
 35 36  1  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 25 40  2  0
 10  3  1  0
 40 14  1  0
 15  8  1  0
 40 20  1  0
 38 26  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  6
 28 57  1  1
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  1
 33 62  1  0
 33 63  1  0
 33 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  1
 39 70  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.361   4.265   1.632  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.058   4.144   1.576  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   2.927   1.111  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.124   1.795   0.817  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.481   0.628   0.356  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.254  -0.474   0.079  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.654  -0.446   0.250  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.133   0.646   0.208  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.381   1.792   0.502  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.021   2.917   0.949  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.995   1.787   0.337  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.402   2.869   0.629  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.392   0.719  -0.091  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.056  -0.357  -0.372  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.434  -0.455  -0.242  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.101  -1.602  -0.545  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.337  -2.689  -0.998  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.011  -3.841  -1.301  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.387  -4.061  -1.212  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.963  -2.615  -1.137  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.237  -3.700  -1.588  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.796  -4.906  -1.924  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.155  -3.566  -1.712  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.766  -2.396  -1.395  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.082  -1.291  -0.943  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.800  -0.048  -0.600  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.927   0.035   0.740  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.851   0.802   1.335  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.316   0.030   2.586  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.074   1.187   0.602  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.173   0.308   0.834  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.390   0.715   1.320  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.546  -0.174   1.569  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.549   1.940   1.578  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.858   1.180  -0.905  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.150   1.315  -1.647  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.931   2.159  -1.199  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.233  -0.216  -1.152  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.141  -0.381  -2.515  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.305  -1.437  -0.822  0.00  0.00           C+0
HETATM   41  H   UNK     0       6.789   5.218   1.995  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.028   3.478   1.336  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.438   4.985   1.888  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.213   1.740   0.923  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.906  -0.247   1.319  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.150   0.355  -0.338  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.072  -1.449  -0.021  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.466   3.821   1.184  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.144  -1.757  -0.471  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.947  -3.204  -1.649  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.718  -4.943  -1.805  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.741  -4.232  -0.170  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.671  -5.270  -1.938  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.725  -4.402  -2.062  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.864  -2.364  -1.508  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.480   0.854  -1.158  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.378   1.733   1.744  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.406   0.122   2.742  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.827   0.408   3.500  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.144  -1.071   2.429  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.380   2.213   0.880  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.413   0.237   0.974  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.882  -0.201   2.607  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.396  -1.201   1.174  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.690   2.195  -1.292  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.744   0.407  -1.504  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.923   1.412  -2.740  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.363   3.032  -1.323  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.826  -0.929  -0.596  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.196  -0.443  -2.833  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1    3   43                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   45   46   47                                             
CONECT    8    5    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    3   48                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16    8                                                  
CONECT   16   15   17   49                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   50   51   52                                             
CONECT   20   17   21   40                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   53                                                       
CONECT   23   21   24   54                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   27   38   56                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   57                                             
CONECT   29   28   58   59   60                                             
CONECT   30   28   31   35   61                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   62   63   64                                             
CONECT   34   32                                                            
CONECT   35   30   36   37   38                                             
CONECT   36   35   65   66   67                                             
CONECT   37   35   68                                                       
CONECT   38   35   39   26   69                                             
CONECT   39   38   70                                                       
CONECT   40   25   14   20                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48   10                                                            
CONECT   49   16                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

RDKit          3D

70 74  0  0  0  0  0  0  0  0999 V2000
    6.3605    4.2651    1.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575    4.1438    1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.9272    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1238    1.7952    0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    0.6275    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -0.4743    0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1329    0.6458    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.7916    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    2.9167    0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9946    1.7866    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    2.8688    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    0.7189   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.3573   -0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.4551   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013   -1.6017   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366   -2.6894   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3868   -4.0614   -1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -2.6147   -1.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2367   -3.6998   -1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1407   -0.3810   -2.5155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -1.4366   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7891    5.2181    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    3.4782    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9061   -0.2468    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1435   -1.7574   -0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8823   -0.2008    2.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3956   -1.2011    1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6898    2.1952   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7440    0.4074   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    1.4119   -2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8261   -0.9289   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.4430   -2.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
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 15 16  1  0
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 35 37  1  1
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 40 20  1  0
 38 26  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  4 44  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 10 48  1  0
 16 49  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 26 56  1  6
 28 57  1  1
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  1
 33 62  1  0
 33 63  1  0
 33 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  1
 39 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,3S,4S,5S,6S)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0,.0,]octadeca-1(10),2(7),3,5,11,13,15,17-octaen-12-yl}-4,5-dihydroxy-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₀O₁₀

Average Mass

550.5600 Da

Monoisotopic Mass

550.18390 Da

IUPAC Name

(2R,3S,4S,5S,6S)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-4,5-dihydroxy-2,4-dimethyloxan-3-yl acetate

Traditional Name

(2R,3S,4S,5S,6S)-6-{5-ethenyl-15-hydroxy-3,17-dimethoxy-8-oxo-9-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-1(10),2,4,6,11,13,15,17-octaen-12-yl}-4,5-dihydroxy-2,4-dimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(OC(=O)C3=CC(C=C)=CC(OC)=C23)C2=C(C=CC(O)=C12)[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@@](C)(O)[C@H]1O

InChI Identifier

InChI=1S/C30H30O10/c1-7-15-10-18-22(20(11-15)36-5)17-12-21(37-6)24-19(32)9-8-16(23(24)25(17)40-29(18)34)26-27(33)30(4,35)28(13(2)38-26)39-14(3)31/h7-13,26-28,32-33,35H,1H2,2-6H3/t13-,26+,27+,28+,30+/m1/s1

InChI Key

LTQMETLCTOYANG-RJGDZKQVSA-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
Bacterium; sewage; soil	NPAtlas	28874850

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	3.17	ALOGPS
logP	3.04	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.35 m³·mol⁻¹	ChemAxon
Polarizability	58.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021688

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438825

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589470

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4'-acetylchrysomycin A (NP0016951)

MOL for NP0016951 (4'-acetylchrysomycin A)

3D MOL for NP0016951 (4'-acetylchrysomycin A)

3D SDF for NP0016951 (4'-acetylchrysomycin A)

3D-SDF for NP0016951 (4'-acetylchrysomycin A)

PDB for NP0016951 (4'-acetylchrysomycin A)

3D PDB for NP0016951 (4'-acetylchrysomycin A)

SMILES for NP0016951 (4'-acetylchrysomycin A)

INCHI for NP0016951 (4'-acetylchrysomycin A)

Structure for NP0016951 (4'-acetylchrysomycin A)

3D Structure for NP0016951 (4'-acetylchrysomycin A)