NP-MRD: Showing NP-Card for Aldgamycin J (NP0015781)

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Record Information

Version

2.0

Created at

2021-01-06 00:57:04 UTC

Updated at

2021-07-15 17:20:56 UTC

NP-MRD ID

NP0015781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aldgamycin J

Provided By

NPAtlas

Description

Aldgamycin J is found in Streptomyces sp. HK-2006-1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107123D          

111114  0  0  0  0            999 V2000
    7.3663    0.0653   -2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -0.2059   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167    0.3032   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102   -0.7341    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4332   -0.1269    1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.4348    1.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576   -0.2415    0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3805   -1.0497   -0.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8529   -0.5175   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.5731   -1.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7193   -1.6801   -2.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4593   -1.1451   -3.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6053   -2.1889   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -3.2036   -3.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3193    3.0583   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    1.2534    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7099    2.1322    1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.8327    0.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8055    2.0560   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.2123    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.6241    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    1.7490    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    2.9191    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.7157    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.4203    0.9922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5974   -0.6776    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -1.4588    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.7724    1.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2078   -1.4041    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.6738    1.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5072    1.2307    1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    1.3465    0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5614    1.9126   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    3.3074   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -0.3506   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4278    1.1611   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6714   -1.4843   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0202   -1.5374    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5078   -2.4512   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -2.1281   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.2020   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.9971   -4.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.8143   -3.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -1.2638   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3016    1.3799    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3490    2.4634    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2499    3.2258   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611    1.7647   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    3.0350    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.6822   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0030    2.6147   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.7605   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4713    1.8994    3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -1.2996    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -0.9467    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1578   -1.6032    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2529   -1.0783    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1837    0.8001    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    2.0763    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    3.7874    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    3.6779   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4287    3.5117   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    7.3663    0.0653   -2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -0.2059   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107123D          

111114  0  0  0  0            999 V2000
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    8.7401   -1.0483    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809   -2.5047    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    0.7352    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1837    0.8001    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    2.0763    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    3.7874    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    3.6779   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4287    3.5117   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@@]1(O[H])C([H])([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])[C@]3([H])O[C@@]3([H])C([H])([H])C([H])([H])C(=O)[C@](O[H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O15/c1-17-10-13-26(39)48-20(4)23(16-46-33-31(45-9)30(44-8)27(40)21(5)49-33)29-24(50-29)11-12-25(38)35(7,42)14-18(2)28(17)51-34-32(41)36(43,22(6)37)15-19(3)47-34/h10,13,17-24,27-34,37,40-43H,11-12,14-16H2,1-9H3/b13-10-/t17-,18-,19+,20+,21+,22-,23+,24-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1

> <INCHI_KEY>
BJQCORCDYPATKL-VBFRLPSUSA-N

> <FORMULA>
C36H60O15

> <MOLECULAR_WEIGHT>
732.861

> <EXACT_MASS>
732.393221232

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
77.42397074097639

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,6Z,8S,9S,10S,12S,16S)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.5231974166666686

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.85428492614556

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.029923763827716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1649619542128296

> <JCHEM_POLAR_SURFACE_AREA>
212.42999999999998

> <JCHEM_REFRACTIVITY>
180.09760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,6Z,8S,9S,10S,12S,16S)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    7.3663    0.0653   -2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -0.2059   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167    0.3032   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102   -0.7341    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4332   -0.1269    1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -0.4348    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1576   -0.2415    0.5292 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3805   -1.0497   -0.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8529   -0.5175   -1.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878   -0.5731   -1.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7193   -1.6801   -2.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -1.1451   -3.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -2.1889   -3.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -3.2036   -3.6925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582   -2.0441   -2.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6444   -0.9351   -2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -3.2101   -2.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -1.7608   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -1.6029    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1077   -2.8467    0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -0.3518    0.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1304   -0.0666   -0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421   -0.0319    0.4168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1007   -1.0466   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0848   -0.7766   -0.9822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4920   -0.1800   -2.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1406    0.1972   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5570    0.9288    0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6257    0.0767    1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3522    2.1651    0.9757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7813    1.7105    1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3193    3.0583   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910    1.2534    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7099    2.1322    1.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    0.8327    0.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8055    2.0560   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    1.2123    1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.6241    2.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    1.7490    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    2.9191    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.7157    0.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.4203    0.9922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5974   -0.6776    2.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2465   -1.4588    1.1280 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268   -0.7724    1.2157 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2078   -1.4041    2.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2514    0.6738    1.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5072    1.2307    1.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714    1.3465    0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5614    1.9126   -0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3907    3.3074   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3851   -0.3506   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0980   -0.4108   -3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4278    1.1611   -2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0001    0.8507   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -1.4843   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    0.0985    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -1.5374    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    0.8498    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -2.1597   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.3631   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078   -2.4512   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3923   -2.1281   -3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.2020   -2.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914   -0.9971   -4.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241   -0.8143   -3.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -1.2638   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    0.0454   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3946   -3.5615   -3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -2.6827   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.9709   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -1.5933    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7959   -2.5294    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -3.6612    1.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6254   -3.2498   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4260   -0.4515    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198   -0.2738    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6433   -1.7211   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0223    0.7717   -2.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    0.1071   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6680   -0.8579   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0157   -0.3854   -0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4530    0.8674   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1200   -0.7533    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9934    2.6616    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3016    1.3799    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3490    2.4634    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7053    0.8085    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2499    3.2258   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0611    1.7647   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935    3.0350    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.6822   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    2.7582    0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0030    2.6147   -0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5330    1.7605   -0.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164    1.1454    2.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    1.8994    3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -1.2996    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -0.9467    2.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.1860    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -1.6032    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983   -0.9001    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2529   -1.0783    2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7401   -1.0483    3.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809   -2.5047    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    0.7352    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1837    0.8001    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    2.0763    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4254    3.7874    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2010    3.6779   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4287    3.5117   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  1
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 21 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
  4 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 49  3  1  0
 42  7  1  0
 10  8  1  0
 33 23  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  6
  4 56  1  6
  6 57  1  0
  6 58  1  0
  7 59  1  6
  8 60  1  1
 10 61  1  1
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 16 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  1
 20 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  1
 23 77  1  1
 25 78  1  6
 26 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 29 84  1  0
 30 85  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 33 90  1  6
 34 91  1  0
 35 92  1  6
 36 93  1  0
 36 94  1  0
 36 95  1  0
 37 96  1  0
 38 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 43101  1  0
 45102  1  6
 46103  1  0
 46104  1  0
 46105  1  0
 47106  1  1
 48107  1  0
 49108  1  1
 51109  1  0
 51110  1  0
 51111  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       7.366   0.065  -2.684  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.676  -0.206  -1.372  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.817   0.303  -0.440  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.210  -0.734   0.492  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.433  -0.127   1.421  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.139  -0.435   1.620  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.158  -0.242   0.529  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.381  -1.050  -0.710  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.853  -0.518  -1.884  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.488  -0.573  -1.766  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.719  -1.680  -2.457  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.459  -1.145  -3.084  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.605  -2.189  -3.044  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.452  -3.204  -3.692  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.858  -2.044  -2.238  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.644  -0.935  -2.897  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.562  -3.210  -2.384  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.382  -1.761  -0.866  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.281  -1.603   0.267  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.108  -2.847   0.587  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.038  -0.352   0.494  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.130  -0.067  -0.240  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.342  -0.032   0.417  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.101  -1.047  -0.098  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.085  -0.777  -0.982  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.492  -0.180  -2.237  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.141   0.197  -0.484  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.557   0.929   0.705  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.626   0.077   1.802  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.352   2.165   0.976  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.781   1.710   1.262  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.319   3.058  -0.089  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.091   1.253   0.373  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.710   2.132   1.400  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.113   0.833   0.517  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.805   2.056  -0.110  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.816   1.212   1.899  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.615   1.624   2.257  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.528   1.749   1.360  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.091   2.919   1.359  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.988   0.716   0.571  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.713  -0.420   0.992  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.597  -0.678   2.459  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.247  -1.459   1.128  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.427  -0.772   1.216  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.208  -1.404   2.378  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.251   0.674   1.569  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.507   1.231   1.806  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.571   1.347   0.378  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.561   1.913  -0.397  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.391   3.307  -0.495  0.00  0.00           C+0
HETATM   52  H   UNK     0       6.385  -0.351  -2.916  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.098  -0.411  -3.356  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.428   1.161  -2.901  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.000   0.851  -0.938  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.671  -1.484  -0.089  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.824   0.099   2.569  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.020  -1.537   1.941  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.292   0.850   0.197  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.512  -2.160  -0.612  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.944   0.363  -1.613  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.508  -2.451  -1.705  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.392  -2.128  -3.226  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.175  -0.202  -2.604  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.691  -0.997  -4.180  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.324  -0.814  -3.978  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.707  -1.264  -3.007  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.509   0.045  -2.448  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.395  -3.562  -3.294  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.742  -2.683  -0.612  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.628  -0.971  -0.915  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.562  -1.593   1.166  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.796  -2.529   1.410  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.489  -3.661   1.018  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.625  -3.250  -0.274  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.426  -0.452   1.569  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.220  -0.274   1.511  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.643  -1.721  -1.290  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.022   0.772  -2.542  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.433   0.107  -2.146  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.668  -0.858  -3.107  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.016  -0.385  -0.143  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.453   0.867  -1.295  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.120  -0.753   1.640  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.993   2.662   1.901  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.302   1.380   0.341  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.349   2.463   1.839  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.705   0.809   1.909  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.250   3.226  -0.369  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.061   1.765  -0.591  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.994   3.035   1.102  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.208   0.682  -0.101  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.171   2.758   0.667  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.003   2.615  -0.650  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.533   1.761  -0.864  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.616   1.145   2.637  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.471   1.899   3.326  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.289  -1.300   0.467  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.527  -0.947   2.709  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.872   0.186   3.098  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.158  -1.603   2.701  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.098  -0.900   0.338  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.253  -1.078   2.287  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.740  -1.048   3.315  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.081  -2.505   2.268  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.612   0.735   2.473  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.184   0.800   1.205  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.854   2.076   0.762  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.425   3.787   0.489  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.201   3.678  -1.152  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.429   3.512  -0.994  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   49   55                                             
CONECT    4    3    5   44   56                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   42   59                                             
CONECT    8    7    9   10   60                                             
CONECT    9    8   10                                                       
CONECT   10    9   11    8   61                                             
CONECT   11   10   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   18                                             
CONECT   16   15   66   67   68                                             
CONECT   17   15   69                                                       
CONECT   18   15   19   70   71                                             
CONECT   19   18   20   21   72                                             
CONECT   20   19   73   74   75                                             
CONECT   21   19   22   35   76                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   33   77                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27   78                                             
CONECT   26   25   79   80   81                                             
CONECT   27   25   28   82   83                                             
CONECT   28   27   29   30   33                                             
CONECT   29   28   84                                                       
CONECT   30   28   31   32   85                                             
CONECT   31   30   86   87   88                                             
CONECT   32   30   89                                                       
CONECT   33   28   34   23   90                                             
CONECT   34   33   91                                                       
CONECT   35   21   36   37   92                                             
CONECT   36   35   93   94   95                                             
CONECT   37   35   38   96                                                  
CONECT   38   37   39   97                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43    7   98                                             
CONECT   43   42   99  100  101                                             
CONECT   44    4   45                                                       
CONECT   45   44   46   47  102                                             
CONECT   46   45  103  104  105                                             
CONECT   47   45   48   49  106                                             
CONECT   48   47  107                                                       
CONECT   49   47   50    3  108                                             
CONECT   50   49   51                                                       
CONECT   51   50  109  110  111                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   49                                                            
CONECT  109   51                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  228    0
END

RDKit          3D

111114  0  0  0  0  0  0  0  0999 V2000
    7.3663    0.0653   -2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760   -0.2059   -1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2102   -0.7341    0.4918 C   0  0  2  0  0  0  0  0  0  0  0  0
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 51111  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₁₅

Average Mass

732.8610 Da

Monoisotopic Mass

732.39322 Da

IUPAC Name

(1S,2R,3R,6Z,8S,9S,10S,12S,16S)-9-{[(2S,3R,4S,6R)-3,4-dihydroxy-4-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy}-12-hydroxy-2-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadec-6-ene-5,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2[C@@H]3O[C@H]3CCC(=O)[C@@](C)(O)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)[C@@H](C)\C=C/C(=O)O[C@@H]2C)[C@@H]1OC

InChI Identifier

InChI=1S/C36H60O15/c1-17-10-13-26(39)48-20(4)23(16-46-33-31(45-9)30(44-8)27(40)21(5)49-33)29-24(50-29)11-12-25(38)35(7,42)14-18(2)28(17)51-34-32(41)36(43,22(6)37)15-19(3)47-34/h10,13,17-24,27-34,37,40-43H,11-12,14-16H2,1-9H3/b13-10-/t17-,18-,19+,20+,21+,22-,23+,24-,27+,28+,29-,30+,31+,32-,33+,34-,35-,36-/m0/s1

InChI Key

BJQCORCDYPATKL-VBFRLPSUSA-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 sp. HK-2006-1	NPAtlas	27690254

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	0.84	ALOGPS
logP	1.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	180.1 m³·mol⁻¹	ChemAxon
Polarizability	77.42 Å³	ChemAxon
Number of Rings	4	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

NPA022048

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aldgamycin J (NP0015781)

MOL for NP0015781 (Aldgamycin J)

3D MOL for NP0015781 (Aldgamycin J)

3D SDF for NP0015781 (Aldgamycin J)

3D-SDF for NP0015781 (Aldgamycin J)

PDB for NP0015781 (Aldgamycin J)

3D PDB for NP0015781 (Aldgamycin J)

SMILES for NP0015781 (Aldgamycin J)

INCHI for NP0015781 (Aldgamycin J)

Structure for NP0015781 (Aldgamycin J)

3D Structure for NP0015781 (Aldgamycin J)