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Showing NP-Card for Langkocycline B1 (NP0011899)

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Record Information
Version2.0
Created at2021-01-05 21:26:48 UTC
Updated at2021-07-15 17:10:16 UTC
NP-MRD IDNP0011899
Secondary Accession NumbersNone
Natural Product Identification
Common NameLangkocycline B1
Provided ByNPAtlasNPAtlas Logo
Description Langkocycline B1 is found in Streptomyces sp. Acta 3034. Based on a literature review very few articles have been published on Langkocycline B1.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011899 (Langkocycline B1)


  Mrv1652307012121573D          

133143  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011899 (Langkocycline B1)

     RDKit          3D

133143  0  0  0  0  0  0  0  0999 V2000
   -0.0085   -0.7686    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.4202    0.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1119    0.9308    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2172    0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2995    0.7369    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.6885    1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0298    0.9418    2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -0.2505    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.7319    3.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    2.8241    4.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    4.1881    3.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    2.5738    5.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    2.7644    3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    2.7715    2.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0728    2.5797    2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    4.1362    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    4.4564    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    3.4520    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    2.1609    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.1881   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -0.0539    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -1.0012   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -2.1940   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -0.8774   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -1.8411   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -1.9348   -2.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -2.8326   -2.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103   -3.4868   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326   -4.4945   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -4.9484    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.4125    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -3.3967    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -2.9359   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668    0.4804   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    0.8189   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726    2.1568   -3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    3.1532   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    4.4097   -3.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    2.8106   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    3.7630   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    5.0675   -1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.4732   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9279   -1.1823   -0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5088   -1.0613   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -2.0975   -1.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8130   -1.6702   -0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -2.5095   -0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6780   -3.1862   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9797   -2.6696   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8263   -1.1731    0.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9884   -0.5671    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4949    0.3284   -0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6869    1.6624    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7323    1.5528    1.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2907    0.5639    2.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0193    1.0571    0.7158 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0792    1.9487    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7546    0.7635   -0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9754    0.0775   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7399   -0.1690   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7164   -1.8367    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -2.4105   -2.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2860   -4.9234   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011899 (Langkocycline B1)


  Mrv1652307012121573D          

133143  0  0  0  0            999 V2000
   -0.0085   -0.7686    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.4202    0.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1119    0.9308    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2172    0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2995    0.7369    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.6885    1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0298    0.9418    2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -0.2505    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.7319    3.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3277    2.8241    4.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    4.1881    3.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    2.5738    5.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    2.7644    3.8172 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4827    2.7715    2.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0728    2.5797    2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    4.1362    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    4.4564    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    3.4520    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    2.1609    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.1881   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -0.0539    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -1.0012   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -2.1940   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -0.8774   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -1.8411   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -1.9348   -2.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -2.8326   -2.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2\C(=C3/C([H])=NC4=C([H])C([H])=C([H])C([H])=C34)C(=O)OC3=C2C1=C(O[H])C1=C3[C@@]2(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C53H61NO18/c1-23-34(68-40-18-33(56)46(58)25(3)66-40)12-14-38(64-23)70-36-19-41(67-26(4)47(36)59)69-35-13-15-39(65-24(35)2)72-53-37(57)20-51(5,62)22-52(53,63)17-16-29-45(53)49-43-28(10-11-32(55)44(43)48(29)60)42(50(61)71-49)30-21-54-31-9-7-6-8-27(30)31/h6-11,16-17,21,23-26,33-36,38-41,46-47,55-56,58-60,62-63H,12-15,18-20,22H2,1-5H3/b42-30-/t23-,24+,25+,26-,33+,34-,35+,36-,38-,39+,40-,41+,46+,47-,51+,52+,53+/m1/s1

> <INCHI_KEY>
ZVJOQUQNKVBWSE-OVBJUMGYSA-N

> <FORMULA>
C53H61NO18

> <MOLECULAR_WEIGHT>
1000.06

> <EXACT_MASS>
999.388864128

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
104.95716750685526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,8R)-3-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-4-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6,8,12,14-tetrahydroxy-18-[(3E)-3H-indol-3-ylidene]-6-methyl-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2(11),9,12,14,16-hexaene-4,19-dione

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
4.110225547

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.60883800432328

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.376444281416422

> <JCHEM_PKA_STRONGEST_BASIC>
0.7857982195177604

> <JCHEM_POLAR_SURFACE_AREA>
271.17999999999995

> <JCHEM_REFRACTIVITY>
254.51520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,8R)-3-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-4-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6,8,12,14-tetrahydroxy-18-[(3E)-indol-3-ylidene]-6-methyl-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2(11),9,12,14,16-hexaene-4,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011899 (Langkocycline B1)

     RDKit          3D

133143  0  0  0  0  0  0  0  0999 V2000
   -0.0085   -0.7686    1.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -0.4202    0.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1119    0.9308    0.5677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    1.2172    0.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2995    0.7369    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    1.6885    1.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0298    0.9418    2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183   -0.2505    2.7826 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.7319    3.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3277    2.8241    4.0451 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    4.1881    3.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    2.5738    5.4129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432    2.7644    3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    2.7715    2.3217 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0728    2.5797    2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    4.1362    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4715    4.4564    0.8696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2184    3.4520    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0644    2.1609    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946    1.1881   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -0.0539    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3401   -1.0012   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910   -2.1940   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -0.8774   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0894   -1.8411   -1.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316   -1.9348   -2.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9142   -2.8326   -2.8031 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103   -3.4868   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4326   -4.4945   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -4.9484    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973   -4.4125    0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757   -3.3967    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6085   -2.9359   -0.9520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668    0.4804   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    0.8189   -2.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3726    2.1568   -3.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    3.1532   -2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8721    4.4097   -3.0873 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8068    2.8106   -1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    3.7630   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    5.0675   -1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468    1.4732   -1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    0.5589   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292   -0.9238   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279   -1.1823   -0.4218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1500   -0.5944   -1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -1.4645   -1.3898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5088   -1.0613   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279   -2.0975   -1.2430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8130   -1.6702   -0.9691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -2.5095   -0.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6780   -3.1862   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9797   -2.6696   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8263   -1.1731    0.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9884   -0.5671    0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4949    0.3284   -0.4055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6869    1.6624    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7323    1.5528    1.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2907    0.5639    2.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0193    1.0571    0.7158 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.0792    1.9487    0.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7546    0.7635   -0.7475 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9754    0.0775   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7399   -0.1690   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7230   -0.8855    1.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2824   -0.5897    2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7164   -1.8367    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368   -2.4105   -2.7030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2020   -3.5363   -2.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -2.5969   -3.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0462   -2.6173   -4.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.4625   -2.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -0.9452    2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    0.0529    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0446   -0.7661    1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    2.3166   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    2.1339    2.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    1.0869    3.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    4.9754    3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695    4.0898    2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051    4.5213    4.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823    2.4737    5.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655    3.6619    4.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147    1.8290    4.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    2.9958    3.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523    4.9242    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    5.5143    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -1.4033   -3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2860   -4.9234   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -5.7482    0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7050   -4.7577    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5075   -2.9963    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232    0.1289   -3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530    2.3549   -4.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635    5.2816   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    5.8505   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710    0.9962   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.7177   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -1.4886   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779   -1.2790   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -2.2521   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011899 (Langkocycline B1)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.009  -0.769   1.869  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.084  -0.420   0.903  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.112   0.931   0.568  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.423   1.217   0.118  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.300   0.737   1.050  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.175   1.688   1.584  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.030   0.942   2.566  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.918  -0.251   2.783  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.059   1.732   3.294  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.328   2.824   4.045  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.902   4.188   3.779  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.518   2.574   5.413  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.843   2.764   3.817  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.483   2.772   2.322  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.073   2.580   2.339  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.687   4.136   1.861  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.471   4.456   0.870  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.218   3.452   0.129  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.064   2.161   0.510  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.795   1.188  -0.186  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.690  -0.054   0.138  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.340  -1.001  -0.468  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.091  -2.194  -0.053  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.226  -0.877  -1.510  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.089  -1.841  -1.872  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.032  -1.935  -2.961  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.914  -2.833  -2.803  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.710  -3.487  -1.589  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.433  -4.495  -0.960  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.075  -4.948   0.286  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.997  -4.412   0.934  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.276  -3.397   0.287  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.608  -2.936  -0.952  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.367   0.480  -1.901  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.212   0.819  -2.914  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.373   2.157  -3.304  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.657   3.153  -2.644  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.872   4.410  -3.087  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.807   2.811  -1.619  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.085   3.763  -0.928  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.235   5.067  -1.306  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.647   1.473  -1.228  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.520   0.559  -1.240  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.229  -0.924  -1.164  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.928  -1.182  -0.422  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.150  -0.594  -1.082  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.167  -1.464  -1.390  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.509  -1.061  -0.828  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.528  -2.098  -1.243  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.813  -1.670  -0.969  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.482  -2.510  -0.054  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.678  -3.186  -0.636  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.980  -2.670  -0.060  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.826  -1.173   0.126  0.00  0.00           C+0
HETATM   55  O   UNK     0      -8.988  -0.567   0.532  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.495   0.328  -0.406  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.687   1.662   0.250  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.732   1.553   1.326  0.00  0.00           C+0
HETATM   59  O   UNK     0     -10.291   0.564   2.235  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.019   1.057   0.716  0.00  0.00           C+0
HETATM   61  O   UNK     0     -13.079   1.949   0.892  0.00  0.00           O+0
HETATM   62  C   UNK     0     -11.755   0.764  -0.748  0.00  0.00           C+0
HETATM   63  C   UNK     0     -12.975   0.078  -1.370  0.00  0.00           C+0
HETATM   64  O   UNK     0     -10.740  -0.169  -0.780  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.723  -0.886   1.074  0.00  0.00           C+0
HETATM   66  C   UNK     0      -7.282  -0.590   2.441  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.716  -1.837   1.112  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.437  -2.410  -2.703  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.202  -3.536  -2.997  0.00  0.00           O+0
HETATM   70  C   UNK     0      -2.015  -2.597  -3.167  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.046  -2.617  -4.691  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.297  -1.462  -2.801  0.00  0.00           O+0
HETATM   73  H   UNK     0       0.429  -0.945   2.877  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.728   0.053   1.964  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.498  -1.735   1.582  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.045  -0.766   1.327  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.537   2.317  -0.078  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.749   2.134   2.536  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.653   1.087   3.976  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.160   4.975   3.676  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.569   4.090   2.879  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.605   4.521   4.598  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.482   2.474   5.598  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.365   3.662   4.232  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.415   1.829   4.223  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.672   2.996   3.124  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.152   4.924   2.374  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.589   5.514   0.564  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.021  -1.403  -3.924  0.00  0.00           H+0
HETATM   90  H   UNK     0      11.286  -4.923  -1.466  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.655  -5.748   0.774  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.705  -4.758   1.917  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.508  -2.996   0.895  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.823   0.129  -3.445  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.053   2.355  -4.109  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.564   5.282  -2.872  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.784   5.851  -0.905  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.671   0.996  -1.844  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.448   0.718  -1.773  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.020  -1.489  -0.647  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.078  -1.279  -2.199  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.827  -2.252  -0.241  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.961  -2.510  -1.044  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.453  -1.010   0.276  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.844  -0.086  -1.218  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.320  -3.045  -0.664  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.732  -3.312   0.195  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.587  -4.282  -0.516  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.667  -2.998  -1.746  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.155  -3.216   0.867  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.782  -2.888  -0.781  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.587  -0.755  -0.884  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.815   0.378  -1.290  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.948   2.465  -0.478  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.744   1.991   0.789  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.878   2.522   1.862  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.151   0.944   3.140  0.00  0.00           H+0
HETATM  118  H   UNK     0     -12.300   0.054   1.157  0.00  0.00           H+0
HETATM  119  H   UNK     0     -13.417   2.179  -0.031  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.592   1.665  -1.351  0.00  0.00           H+0
HETATM  121  H   UNK     0     -12.893  -1.030  -1.315  0.00  0.00           H+0
HETATM  122  H   UNK     0     -13.100   0.344  -2.432  0.00  0.00           H+0
HETATM  123  H   UNK     0     -13.913   0.352  -0.843  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.225   0.070   0.734  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.527  -0.753   3.246  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.200  -1.177   2.632  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.563   0.481   2.498  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.829  -1.502  -3.245  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.001  -3.217  -3.519  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.534  -3.488  -2.747  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.044  -2.444  -5.088  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.646  -1.718  -4.985  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.508  -3.562  -5.002  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   45   76                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   43   77                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   14   19                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   78   79                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   80   81   82                                             
CONECT   12   10   83                                                       
CONECT   13   10   14   84   85                                             
CONECT   14   13   15   16    6                                             
CONECT   15   14   86                                                       
CONECT   16   14   17   87                                                  
CONECT   17   16   18   88                                                  
CONECT   18   17   19   40                                                  
CONECT   19   18   20    6                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27   89                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   90                                                  
CONECT   30   29   31   91                                                  
CONECT   31   30   32   92                                                  
CONECT   32   31   33   93                                                  
CONECT   33   32   25   28                                                  
CONECT   34   24   35   42                                                  
CONECT   35   34   36   94                                                  
CONECT   36   35   37   95                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   96                                                       
CONECT   39   37   40   42                                                  
CONECT   40   39   41   18                                                  
CONECT   41   40   97                                                       
CONECT   42   39   20   34                                                  
CONECT   43    4   44   98   99                                             
CONECT   44   43   45  100  101                                             
CONECT   45   44   46    2  102                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   72  103                                             
CONECT   48   47   49  104  105                                             
CONECT   49   48   50   68  106                                             
CONECT   50   49   51                                                       
CONECT   51   50   52   67  107                                             
CONECT   52   51   53  108  109                                             
CONECT   53   52   54  110  111                                             
CONECT   54   53   55   65  112                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   64  113                                             
CONECT   57   56   58  114  115                                             
CONECT   58   57   59   60  116                                             
CONECT   59   58  117                                                       
CONECT   60   58   61   62  118                                             
CONECT   61   60  119                                                       
CONECT   62   60   63   64  120                                             
CONECT   63   62  121  122  123                                             
CONECT   64   62   56                                                       
CONECT   65   54   66   67  124                                             
CONECT   66   65  125  126  127                                             
CONECT   67   65   51                                                       
CONECT   68   49   69   70  128                                             
CONECT   69   68  129                                                       
CONECT   70   68   71   72  130                                             
CONECT   71   70  131  132  133                                             
CONECT   72   70   47                                                       
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    4                                                            
CONECT   78    9                                                            
CONECT   79    9                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   13                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   26                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   41                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   52                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   56                                                            
CONECT  114   57                                                            
CONECT  115   57                                                            
CONECT  116   58                                                            
CONECT  117   59                                                            
CONECT  118   60                                                            
CONECT  119   61                                                            
CONECT  120   62                                                            
CONECT  121   63                                                            
CONECT  122   63                                                            
CONECT  123   63                                                            
CONECT  124   65                                                            
CONECT  125   66                                                            
CONECT  126   66                                                            
CONECT  127   66                                                            
CONECT  128   68                                                            
CONECT  129   69                                                            
CONECT  130   70                                                            
CONECT  131   71                                                            
CONECT  132   71                                                            
CONECT  133   71                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  286    0
END
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3D PDB for NP0011899 (Langkocycline B1)

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SMILES for NP0011899 (Langkocycline B1)
[H]OC1=C([H])C([H])=C2\C(=C3/C([H])=NC4=C([H])C([H])=C([H])C([H])=C34)C(=O)OC3=C2C1=C(O[H])C1=C3[C@@]2(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C6([H])[H])C([H])([H])C5([H])[H])C4([H])[H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H]
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INCHI for NP0011899 (Langkocycline B1)
InChI=1S/C53H61NO18/c1-23-34(68-40-18-33(56)46(58)25(3)66-40)12-14-38(64-23)70-36-19-41(67-26(4)47(36)59)69-35-13-15-39(65-24(35)2)72-53-37(57)20-51(5,62)22-52(53,63)17-16-29-45(53)49-43-28(10-11-32(55)44(43)48(29)60)42(50(61)71-49)30-21-54-31-9-7-6-8-27(30)31/h6-11,16-17,21,23-26,33-36,38-41,46-47,55-56,58-60,62-63H,12-15,18-20,22H2,1-5H3/b42-30-/t23-,24+,25+,26-,33+,34-,35+,36-,38-,39+,40-,41+,46+,47-,51+,52+,53+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC53H61NO18
Average Mass1000.0600 Da
Monoisotopic Mass999.38886 Da
IUPAC Name(3S,6R,8R)-3-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-4-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6,8,12,14-tetrahydroxy-18-[(3E)-3H-indol-3-ylidene]-6-methyl-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2(11),9,12,14,16-hexaene-4,19-dione
Traditional Name(3S,6R,8R)-3-{[(2S,5S,6S)-5-{[(2S,4R,5R,6R)-4-{[(2R,5R,6R)-5-{[(2R,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6,8,12,14-tetrahydroxy-18-[(3E)-indol-3-ylidene]-6-methyl-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2(11),9,12,14,16-hexaene-4,19-dione
CAS Registry NumberNot Available
SMILES
C[C@H]1O[C@@H](CC[C@H]1O[C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1)O[C@@H]1C[C@H](O[C@H]2CC[C@H](O[C@]34C(=O)C[C@](C)(O)C[C@@]3(O)C=CC3=C(O)C5=C(O)C=CC6=C5C(OC(=O)C6=C5C=NC6=CC=CC=C56)=C43)O[C@H]2C)O[C@H](C)[C@H]1O
InChI Identifier
InChI=1S/C53H61NO18/c1-23-34(68-40-18-33(56)46(58)25(3)66-40)12-14-38(64-23)70-36-19-41(67-26(4)47(36)59)69-35-13-15-39(65-24(35)2)72-53-37(57)20-51(5,62)22-52(53,63)17-16-29-45(53)49-43-28(10-11-32(55)44(43)48(29)60)42(50(61)71-49)30-21-54-31-9-7-6-8-27(30)31/h6-11,16-17,21,23-26,33-36,38-41,46-47,55-56,58-60,62-63H,12-15,18-20,22H2,1-5H3/t23-,24+,25+,26-,33+,34-,35+,36-,38-,39+,40-,41+,46+,47-,51+,52+,53+/m1/s1
InChI KeyZVJOQUQNKVBWSE-OVBJUMGYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp. Acta 3034NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.67ALOGPS
logP4.11ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)7.38ChemAxon
pKa (Strongest Basic)0.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area271.18 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity254.52 m³·mol⁻¹ChemAxon
Polarizability104.96 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA016255  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78441394  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587607  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References