NP-MRD: Showing NP-Card for Luminacin C1/C2 (NP0003399)

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Record Information

Version

2.0

Created at

2020-12-09 00:40:07 UTC

Updated at

2021-07-15 16:46:19 UTC

NP-MRD ID

NP0003399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Luminacin C1/C2

Provided By

NPAtlas

Description

Luminacin C1/C2 is found in Streptomyces and Streptomyces sp. Mer-VD1207. Based on a literature review very few articles have been published on 3-{2-[(2S,4R,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]Octan-6-yl]pentanoyl}-2,6-dihydroxy-5-(1-methoxy-2-methylpropyl)benzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117473D          

 70 72  0  0  0  0            999 V2000
    0.1346   -4.9208    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -4.6811   -0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117473D          

 70 72  0  0  0  0            999 V2000
    0.1346   -4.9208    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -4.6811   -0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9781   -3.7660   -0.5380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9336   -2.4053    0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3835   -1.7991   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -2.2986   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.7191    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.1906    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    0.8810    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    1.4442    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9378    2.6631   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949    3.7282   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.5321   -0.9587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9871    1.1162   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.7020   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.4568    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    2.5254    2.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.9517    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    1.5875    3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    2.5830    4.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -0.1108    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.6207    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.4933   -0.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2993   -1.9702   -0.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3280   -0.9390   -0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5697   -1.3250   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    0.3463   -0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0021    0.2950   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    1.1277   -1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7043    2.5845   -1.8200 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5182    3.3596   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.7327   -0.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7986    1.2320    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -0.2080   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -4.0540    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -5.1077    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9610   -4.2575   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -3.5730   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -2.5643    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4583    4.5208   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    4.2138    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.4907   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4942    0.2356   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    1.3367   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    1.9234   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    1.1361   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -0.2845   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    1.3998   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124    2.9091    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.2925    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.2189    3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.7108   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -2.3147   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -2.8328    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -0.7972    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677   -2.2848   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    0.7724   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    2.7963   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    2.9693   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    2.7906    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    3.5818   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    4.3372   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.6104   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.9387    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21  7  1  0  0  0  0
 34 23  1  0  0  0  0
 29 27  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  1  0  0  0
  8 43  1  0  0  0  0
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 22 57  1  0  0  0  0
 23 58  1  6  0  0  0
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 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  6  0  0  0
 33 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=O)C(O[H])=C(C([H])=C1C(=O)[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])[C@@]1([H])O[C@@]([H])(O[H])[C@]2(O[C@@]2([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O9/c1-6-8-13(17-10-18(27)25(24(31)33-17)19(7-2)34-25)20(28)14-9-15(23(32-5)12(3)4)22(30)16(11-26)21(14)29/h9,11-13,17-19,23-24,27,29-31H,6-8,10H2,1-5H3/t13-,17-,18+,19-,23-,24+,25-/m0/s1

> <INCHI_KEY>
QWWYZZMBZOTNDB-MUMRXTOYSA-N

> <FORMULA>
C25H36O9

> <MOLECULAR_WEIGHT>
480.554

> <EXACT_MASS>
480.235932739

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
50.5891083319979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-2-[(2S,3S,4R,6S,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
4.918902554333333

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.66253225752017

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.476328694629936

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3808523254627705

> <JCHEM_POLAR_SURFACE_AREA>
146.04999999999998

> <JCHEM_REFRACTIVITY>
124.05349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S)-2-[(2S,3S,4R,6S,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
    0.1346   -4.9208    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0662   -4.6811   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -3.7660   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -2.4053    0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3835   -1.7991   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0352   -2.2986   -1.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -0.7191    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975   -0.1906    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632    0.8810    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204    1.4442    0.1839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9378    2.6631   -0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6949    3.7282   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    0.5321   -0.9587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9871    1.1162   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645    0.7020   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    1.4568    1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    2.5254    2.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.9517    2.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    1.5875    3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    2.5830    4.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -0.1108    1.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.6207    2.2808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -1.4933   -0.6125 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2993   -1.9702   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -0.9390   -0.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5697   -1.3250   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9353    0.3463   -0.8813 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0021    0.2950   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    1.1277   -1.5295 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7043    2.5845   -1.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    3.3596   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.7327   -0.3443 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7986    1.2320    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -0.2080   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -4.0540    2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -5.1077    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -5.8450    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -5.7163   -0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -4.4072   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610   -4.2575   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -3.5730   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -2.5643    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353   -0.6912   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9017    1.4681    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845    3.5168   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    4.5208   -0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7073    4.2138    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -0.4907   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4942    0.2356   -1.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    1.3367   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8136    1.9234   -2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7839    1.1361   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -0.2845   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029    1.3998   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7124    2.9091    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    1.2925    4.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -0.2189    3.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.7108   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -2.3147   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505   -2.8328    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -0.7972    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677   -2.2848   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378    0.7724   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    2.7963   -2.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771    2.9693   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    2.7906    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679    3.5818   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529    4.3372   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.6104   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    1.9387    1.0882 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
  9 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 18 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 21  7  1  0
 34 23  1  0
 29 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
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  4 42  1  1
  8 43  1  0
 10 44  1  1
 12 45  1  0
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 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  6
 33 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       0.135  -4.921   1.492  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.066  -4.681  -0.014  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.978  -3.766  -0.538  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.934  -2.405   0.171  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.384  -1.799  -0.068  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.035  -2.299  -1.058  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.004  -0.719   0.663  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.197  -0.191   0.186  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.863   0.881   0.745  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.120   1.444   0.184  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.938   2.663  -0.410  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.695   3.728  -0.162  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.633   0.532  -0.959  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.987   1.116  -1.397  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.765   0.702  -2.201  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.307   1.457   1.853  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.847   2.525   2.547  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.109   0.952   2.360  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.542   1.587   3.538  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.121   2.583   4.097  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.475  -0.111   1.779  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.707  -0.621   2.281  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.917  -1.493  -0.613  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.299  -1.970  -0.597  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.328  -0.939  -0.183  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.570  -1.325  -0.706  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.935   0.346  -0.881  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.002   0.295  -2.269  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.878   1.128  -1.530  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.704   2.584  -1.820  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.518   3.360  -0.517  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.596   0.733  -0.344  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.799   1.232   0.947  0.00  0.00           O+0
HETATM   34  O   UNK     0       1.621  -0.208  -0.418  0.00  0.00           O+0
HETATM   35  H   UNK     0      -0.152  -4.054   2.087  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.241  -5.108   1.590  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.373  -5.845   1.812  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.035  -5.716  -0.456  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.103  -4.407  -0.144  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.961  -4.258  -0.372  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.784  -3.573  -1.608  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.240  -2.564   1.187  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.635  -0.691  -0.661  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.902   1.468   0.927  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.785   3.517  -0.391  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.458   4.521  -0.962  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.707   4.214   0.808  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.788  -0.491  -0.661  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.494   0.236  -1.912  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.645   1.337  -0.544  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.814   1.923  -2.103  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.784   1.136  -2.010  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.688  -0.285  -2.687  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.303   1.400  -2.889  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.712   2.909   2.314  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.373   1.293   4.023  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.130  -0.219   3.084  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.539  -1.711  -1.687  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.619  -2.315  -1.599  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.450  -2.833   0.075  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.375  -0.797   0.914  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.568  -2.285  -0.963  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.938   0.772  -1.601  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.817   2.796  -2.451  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.577   2.969  -2.386  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.969   2.791   0.310  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.468   3.582  -0.314  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.053   4.337  -0.667  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.256   1.610  -0.970  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.120   1.939   1.088  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   23   42                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   21                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   13   44                                             
CONECT   11   10   12                                                       
CONECT   12   11   45   46   47                                             
CONECT   13   10   14   15   48                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   52   53   54                                             
CONECT   16    9   17   18                                                  
CONECT   17   16   55                                                       
CONECT   18   16   19   21                                                  
CONECT   19   18   20   56                                                  
CONECT   20   19                                                            
CONECT   21   18   22    7                                                  
CONECT   22   21   57                                                       
CONECT   23    4   24   34   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   24   26   27   61                                             
CONECT   26   25   62                                                       
CONECT   27   25   28   32   29                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   27   63                                             
CONECT   30   29   31   64   65                                             
CONECT   31   30   66   67   68                                             
CONECT   32   27   33   34   69                                             
CONECT   33   32   70                                                       
CONECT   34   32   23                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
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   -3.7645    0.7020   -2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 43  1  0
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 12 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 22 57  1  0
 23 58  1  6
 24 59  1  0
 24 60  1  0
 25 61  1  1
 26 62  1  0
 29 63  1  1
 30 64  1  0
 30 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 32 69  1  6
 33 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₆O₉

Average Mass

480.5540 Da

Monoisotopic Mass

480.23593 Da

IUPAC Name

3-[(2S)-2-[(2S,3S,4R,6S,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde

Traditional Name

3-[(2S)-2-[(2S,3S,4R,6S,8R)-2-ethyl-4,8-dihydroxy-1,5-dioxaspiro[2.5]octan-6-yl]pentanoyl]-2,6-dihydroxy-5-[(1S)-1-methoxy-2-methylpropyl]benzaldehyde

CAS Registry Number

Not Available

SMILES

CCCC(C1C[C@@H](O)C2(O[C@H]2CC)[C@H](O)O1)C(=O)C1=CC(C(OC)C(C)C)=C(O)C(C=O)=C1O

InChI Identifier

InChI=1S/C25H36O9/c1-6-8-13(17-10-18(27)25(24(31)33-17)19(7-2)34-25)20(28)14-9-15(23(32-5)12(3)4)22(30)16(11-26)21(14)29/h9,11-13,17-19,23-24,27,29-31H,6-8,10H2,1-5H3/t13?,17?,18-,19+,23?,24-,25?/m1/s1

InChI Key

QWWYZZMBZOTNDB-MUMRXTOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	10966073
Streptomyces sp. Mer-VD1207	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.64	ALOGPS
logP	4.92	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.48	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	124.05 m³·mol⁻¹	ChemAxon
Polarizability	50.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006415

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584907

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Luminacin C1/C2 (NP0003399)

MOL for NP0003399 (Luminacin C1/C2)

3D MOL for NP0003399 (Luminacin C1/C2)

3D SDF for NP0003399 (Luminacin C1/C2)

3D-SDF for NP0003399 (Luminacin C1/C2)

PDB for NP0003399 (Luminacin C1/C2)

3D PDB for NP0003399 (Luminacin C1/C2)

SMILES for NP0003399 (Luminacin C1/C2)

INCHI for NP0003399 (Luminacin C1/C2)

Structure for NP0003399 (Luminacin C1/C2)

3D Structure for NP0003399 (Luminacin C1/C2)