Np mrd loader

Showing NP-Card for Lucensimycin G (NP0008177)

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Record Information
Version2.0
Created at2020-12-09 05:49:59 UTC
Updated at2021-07-15 16:59:38 UTC
NP-MRD IDNP0008177
Secondary Accession NumbersNone
Natural Product Identification
Common NameLucensimycin G
Provided ByNPAtlasNPAtlas Logo
Description Lucensimycin G is found in Streptomyces and Streptomyces lucensis MA7349. Based on a literature review very few articles have been published on 7-[(2'S,3R,4'aS,4'bS,5S,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008177 (Lucensimycin G)


  Mrv1652307012119543D          

132137  0  0  0  0            999 V2000
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 70132  1  0  0  0  0
M  END
Download

3D MOL for NP0008177 (Lucensimycin G)

     RDKit          3D

132137  0  0  0  0  0  0  0  0999 V2000
    0.5314    6.1924   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    5.2404   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    5.6403   -1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    3.8811   -0.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    2.9408   -1.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3307    1.9382   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    0.9451   -1.9266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.1654   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2277   -1.4094    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0294    0.5536   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2748    2.5309    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    1.6595    0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604    1.1418    1.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008177 (Lucensimycin G)


  Mrv1652307012119543D          

132137  0  0  0  0            999 V2000
    0.5314    6.1924   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    5.2404   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    5.6403   -1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    3.8811   -0.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    2.9408   -1.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3307    1.9382   -2.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8664    0.9451   -1.9266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.1654   -0.5409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3890   -1.0550   -0.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2948   -1.8784    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -1.4094    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.4854    2.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -0.9008    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6658   -0.3238   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.5536   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -1.9650    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -2.4788   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9345   -3.6055    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -2.8282    0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5511   -3.5115   -0.8673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9937   -3.6466   -1.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0324   -3.9665   -2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])[C@]1([H])C([H])([H])[C@]2([H])C([H])=C([H])[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@]2(C(=O)[C@]11C(=O)O[C@@]([H])(C1=O)C([H])([H])SC([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)N([H])[C@@]1([H])[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H62N2O21S/c1-18-26(66-20(3)51)14-24-23(31(18)54)12-11-21-13-22(9-7-5-6-8-10-29(52)53)46(43(64)45(21,24)4)40(62)28(68-44(46)65)17-70-16-25(47-19(2)50)41(63)48-30-33(56)32(55)27(15-49)67-42(30)69-39-37(60)35(58)34(57)36(59)38(39)61/h5-12,18,21-28,30-39,42,49,54-61H,13-17H2,1-4H3,(H,47,50)(H,48,63)(H,52,53)/b6-5-,9-7-,10-8-/t18-,21-,22+,23+,24-,25+,26+,27-,28+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39+,42+,45-,46-/m0/s1

> <INCHI_KEY>
UVXKPNMTXXZBGO-AKNKUWPESA-N

> <FORMULA>
C46H62N2O21S

> <MOLECULAR_WEIGHT>
1011.06

> <EXACT_MASS>
1010.356578198

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
101.1429728646863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5S,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-3.5043635403333337

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.480559927118893

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5691725645643935

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645774271002643

> <JCHEM_POLAR_SURFACE_AREA>
382.77000000000004

> <JCHEM_REFRACTIVITY>
242.03250000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5S,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008177 (Lucensimycin G)

     RDKit          3D

132137  0  0  0  0  0  0  0  0999 V2000
    0.5314    6.1924   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    5.2404   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    5.6403   -1.6534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4854    3.8811   -0.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868    2.9408   -1.0183 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3307    1.9382   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8664    0.9451   -1.9266 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.1654   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -1.0550   -0.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2948   -1.8784    0.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -1.4094    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -1.4854    2.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592   -0.9008    0.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6658   -0.3238   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.5536   -1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2943   -1.9650    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -2.4788   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4422   -2.4095    1.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9345   -3.6055    1.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640   -2.8282    0.4391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5511   -3.5115   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9937   -3.6466   -1.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0324   -3.9665   -2.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5524   -3.0172   -3.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6219   -3.3006   -5.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9542   -1.9274   -3.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7710   -4.5673   -0.5208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1653   -4.7030   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9032   -3.8978    0.8416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5713   -4.7734    1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113   -3.6731    1.4030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5977   -2.9526    2.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -1.8837    3.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -1.3039    2.1031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8503   -0.4865    2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507    0.1926    1.5042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3503    1.3295    1.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5025    2.5525    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4956    2.9732    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    4.2108    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9206    5.3566    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527    6.5835    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941    7.1477   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8451    6.4288   -1.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    8.4953   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    2.3681    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748    2.5309    1.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290    1.6595    0.4096 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604    1.1418    1.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5859    0.0975    1.7826 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2847   -0.1449    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2164   -1.4411    0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5928   -2.0849    0.0513 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4284   -3.3290   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   -1.2767   -0.8580 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7243   -1.9135   -0.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8688   -1.2458   -2.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6699   -0.4902   -3.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4998   -0.5766   -2.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9583   -0.3358   -3.3507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -1.4793   -1.2489 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3544   -1.0405   -1.2327 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5126    0.2005    2.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    1.3634    2.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6324    1.3203    2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3842    0.4138    3.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.5441    2.2930 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7364    2.5786    0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020    2.4035    2.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7522    2.2176    3.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    5.7684   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    6.5531   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    7.1279   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5586    3.5590   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    3.5525   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    1.2412   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3568    2.4305   -3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    0.3261    0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -0.8317   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0807   -2.8420   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -4.5225   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -2.6097   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6028   -3.7593   -5.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6298   -2.3113   -5.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7711   -3.8592   -5.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3494   -5.5708   -0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1340   -5.2317   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8545   -5.2204   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6139   -3.7067   -1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4579   -2.9691    0.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1837   -1.0219    3.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008177 (Lucensimycin G)

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       0.531   6.192  -1.085  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.643   5.240  -1.227  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.749   5.640  -1.653  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.485   3.881  -0.888  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.587   2.941  -1.018  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.331   1.938  -2.095  0.00  0.00           C+0
HETATM    7  S   UNK     0       0.866   0.945  -1.927  0.00  0.00           S+0
HETATM    8  C   UNK     0       0.835  -0.165  -0.541  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.389  -1.055  -0.524  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.295  -1.878   0.629  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.228  -1.409   1.584  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.985  -1.485   2.815  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.359  -0.901   0.810  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.666  -0.324  -0.393  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.029   0.554  -1.131  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.294  -1.965   0.368  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.072  -2.479  -0.705  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.442  -2.410   1.155  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.934  -3.606   1.982  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.664  -2.828   0.439  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.551  -3.511  -0.867  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.994  -3.647  -1.400  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.032  -3.966  -2.761  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.552  -3.017  -3.663  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.622  -3.301  -5.122  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.954  -1.927  -3.186  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.771  -4.567  -0.521  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.165  -4.703  -1.103  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.903  -3.898   0.842  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.571  -4.773   1.679  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.511  -3.673   1.403  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.598  -2.953   2.678  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.904  -1.884   3.025  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.938  -1.304   2.103  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.850  -0.487   2.685  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.151   0.193   1.504  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.350   1.329   1.925  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.502   2.553   1.524  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.496   2.973   0.591  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.695   4.211   0.147  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.921   5.357   0.545  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.053   6.583   0.148  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.994   7.148  -0.790  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.845   6.429  -1.347  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.009   8.495  -1.122  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.017   2.368   0.265  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.275   2.531   1.254  0.00  0.00           O+0
HETATM   48  N   UNK     0       4.229   1.660   0.410  0.00  0.00           N+0
HETATM   49  C   UNK     0       4.560   1.142   1.732  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.586   0.098   1.783  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.285  -0.145   0.591  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.216  -1.441   0.152  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.593  -2.085   0.051  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.428  -3.329  -0.549  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.490  -1.277  -0.858  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.724  -1.914  -0.922  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.869  -1.246  -2.242  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.670  -0.490  -3.115  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.500  -0.577  -2.107  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.958  -0.336  -3.351  0.00  0.00           O+0
HETATM   61  C   UNK     0       5.650  -1.479  -1.249  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.354  -1.040  -1.233  0.00  0.00           O+0
HETATM   63  O   UNK     0       6.513   0.201   2.829  0.00  0.00           O+0
HETATM   64  C   UNK     0       7.210   1.363   2.901  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.632   1.320   2.418  0.00  0.00           C+0
HETATM   66  O   UNK     0       9.384   0.414   3.143  0.00  0.00           O+0
HETATM   67  C   UNK     0       6.476   2.544   2.293  0.00  0.00           C+0
HETATM   68  O   UNK     0       6.736   2.579   0.925  0.00  0.00           O+0
HETATM   69  C   UNK     0       5.002   2.404   2.515  0.00  0.00           C+0
HETATM   70  O   UNK     0       4.752   2.218   3.861  0.00  0.00           O+0
HETATM   71  H   UNK     0      -0.272   5.768  -0.446  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.122   6.553  -2.062  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.925   7.128  -0.594  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.559   3.559  -0.541  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.472   3.553  -1.381  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.218   1.241  -2.136  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.357   2.430  -3.110  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.862   0.326   0.454  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.716  -0.832  -0.602  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.383  -1.755  -1.390  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.815  -3.540   2.082  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.105  -4.551   1.437  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.302  -3.590   3.019  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.306  -1.918   0.268  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.081  -2.842  -1.625  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.148  -4.523  -0.861  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.414  -2.610  -1.219  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.603  -3.759  -5.368  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.630  -2.311  -5.632  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.771  -3.859  -5.512  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.349  -5.571  -0.416  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.134  -5.232  -2.087  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.854  -5.220  -0.399  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.614  -3.707  -1.304  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.458  -2.969   0.740  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.914  -5.341   2.194  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.096  -4.672   1.577  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.308  -3.339   3.415  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.046  -1.436   3.990  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.523  -0.625   1.410  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.318   0.333   3.257  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.184  -1.022   3.349  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.957   0.454   0.807  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.534   1.119   2.661  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.825   3.310   1.927  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.175   2.215   0.188  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.502   4.373  -0.574  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.123   5.141   1.280  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.338   7.307   0.596  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.859   8.921  -1.421  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.900   1.487  -0.366  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.577   0.908   2.234  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.088  -0.903   2.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.616  -2.096   0.812  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.051  -2.242   1.034  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.075  -4.017   0.101  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.614  -0.241  -0.517  0.00  0.00           H+0
HETATM  118  H   UNK     0      10.194  -1.847  -0.052  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.763  -2.281  -2.619  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.600  -0.405  -2.772  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.675   0.366  -1.561  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.522  -0.746  -4.032  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.728  -2.543  -1.627  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.803  -1.315  -2.000  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.281   1.623   4.003  0.00  0.00           H+0
HETATM  126  H   UNK     0       8.739   1.227   1.337  0.00  0.00           H+0
HETATM  127  H   UNK     0       9.064   2.335   2.673  0.00  0.00           H+0
HETATM  128  H   UNK     0      10.320   0.720   3.291  0.00  0.00           H+0
HETATM  129  H   UNK     0       6.826   3.506   2.716  0.00  0.00           H+0
HETATM  130  H   UNK     0       6.432   3.448   0.553  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.465   3.255   2.096  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.528   1.287   4.098  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   74                                                  
CONECT    5    4    6   46   75                                             
CONECT    6    5    7   76   77                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   14   80                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16   36                                             
CONECT   14   13   15    9                                                  
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   34                                             
CONECT   19   18   81   82   83                                             
CONECT   20   18   21   31   84                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23   27   87                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   88   89   90                                             
CONECT   26   24                                                            
CONECT   27   22   28   29   91                                             
CONECT   28   27   92   93   94                                             
CONECT   29   27   30   31   95                                             
CONECT   30   29   96                                                       
CONECT   31   29   32   20   97                                             
CONECT   32   31   33   98                                                  
CONECT   33   32   34   99                                                  
CONECT   34   33   35   18  100                                             
CONECT   35   34   36  101  102                                             
CONECT   36   35   37   13  103                                             
CONECT   37   36   38  104                                                  
CONECT   38   37   39  105                                                  
CONECT   39   38   40  106                                                  
CONECT   40   39   41  107                                                  
CONECT   41   40   42  108                                                  
CONECT   42   41   43  109                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43  110                                                       
CONECT   46    5   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  111                                                  
CONECT   49   48   50   69  112                                             
CONECT   50   49   51   63  113                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   61  114                                             
CONECT   53   52   54   55  115                                             
CONECT   54   53  116                                                       
CONECT   55   53   56   57  117                                             
CONECT   56   55  118                                                       
CONECT   57   55   58   59  119                                             
CONECT   58   57  120                                                       
CONECT   59   57   60   61  121                                             
CONECT   60   59  122                                                       
CONECT   61   59   62   52  123                                             
CONECT   62   61  124                                                       
CONECT   63   50   64                                                       
CONECT   64   63   65   67  125                                             
CONECT   65   64   66  126  127                                             
CONECT   66   65  128                                                       
CONECT   67   64   68   69  129                                             
CONECT   68   67  130                                                       
CONECT   69   67   70   49  131                                             
CONECT   70   69  132                                                       
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    6                                                            
CONECT   77    6                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   45                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   61                                                            
CONECT  124   62                                                            
CONECT  125   64                                                            
CONECT  126   65                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   67                                                            
CONECT  130   68                                                            
CONECT  131   69                                                            
CONECT  132   70                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  274    0
END
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3D PDB for NP0008177 (Lucensimycin G)

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SMILES for NP0008177 (Lucensimycin G)
[H]OC(=O)C(\[H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])[C@]1([H])C([H])([H])[C@]2([H])C([H])=C([H])[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]3([H])[C@]2(C(=O)[C@]11C(=O)O[C@@]([H])(C1=O)C([H])([H])SC([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C(=O)N([H])[C@@]1([H])[C@@]([H])(O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H]
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INCHI for NP0008177 (Lucensimycin G)
InChI=1S/C46H62N2O21S/c1-18-26(66-20(3)51)14-24-23(31(18)54)12-11-21-13-22(9-7-5-6-8-10-29(52)53)46(43(64)45(21,24)4)40(62)28(68-44(46)65)17-70-16-25(47-19(2)50)41(63)48-30-33(56)32(55)27(15-49)67-42(30)69-39-37(60)35(58)34(57)36(59)38(39)61/h5-12,18,21-28,30-39,42,49,54-61H,13-17H2,1-4H3,(H,47,50)(H,48,63)(H,52,53)/b6-5-,9-7-,10-8-/t18-,21-,22+,23+,24-,25+,26+,27-,28+,30+,31+,32+,33+,34-,35-,36+,37-,38-,39+,42+,45-,46-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
7-[(2's,3R,4'AS,4'BS,5S,6'r,7'r,8's,8'ar,10'ar)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoateGenerator
7-[(2's,3R,4'AS,4'BS,5S,6'r,7'r,8's,8'ar,10'ar)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl]sulphanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoateGenerator
7-[(2's,3R,4'AS,4'BS,5S,6'r,7'r,8's,8'ar,10'ar)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]-C-hydroxycarbonimidoyl}-2-[(1-hydroxyethylidene)amino]ethyl]sulphanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acidGenerator
Chemical FormulaC46H62N2O21S
Average Mass1011.0600 Da
Monoisotopic Mass1010.35658 Da
IUPAC Name(2Z,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5S,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4',4'a,4'b,5',6',7',8',8'a,10'a-decahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid
Traditional Name(2Z,4Z,6Z)-7-[(2'S,3R,4'aS,4'bS,5S,6'R,7'R,8'S,8'aR,10'aR)-6'-(acetyloxy)-5-({[(2S)-2-{[(2R,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(1S,2S,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamoyl}-2-acetamidoethyl]sulfanyl}methyl)-8'-hydroxy-4'a,7'-dimethyl-2,4,4'-trioxo-2',4'b,5',6',7',8',8'a,10'a-octahydro-1'H-spiro[oxolane-3,3'-phenanthrene]-2'-yl]hepta-2,4,6-trienoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](CSC[C@@]1([H])OC(=O)[C@@]2(C1=O)C(=O)[C@@]1(C)[C@]([H])(C[C@@]2([H])C=CC=CC=CC(O)=O)C=C[C@@]2([H])[C@]([H])(O)[C@@]([H])(C)[C@@]([H])(C[C@]12[H])OC(C)=O)(N=C(C)O)C(O)=N[C@@]1([H])[C@@]([H])(OC2([H])[C@@]([H])(O)[C@@]([H])(O)C([H])(O)[C@@]([H])(O)[C@]2([H])O)O[C@@]([H])(CO)[C@@]([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C46H62N2O21S/c1-18-26(66-20(3)51)14-24-23(31(18)54)12-11-21-13-22(9-7-5-6-8-10-29(52)53)46(43(64)45(21,24)4)40(62)28(68-44(46)65)17-70-16-25(47-19(2)50)41(63)48-30-33(56)32(55)27(15-49)67-42(30)69-39-37(60)35(58)34(57)36(59)38(39)61/h5-12,18,21-28,30-39,42,49,54-61H,13-17H2,1-4H3,(H,47,50)(H,48,63)(H,52,53)/t18-,21-,22+,23+,24-,25+,26+,27-,28+,30+,31+,32+,33+,34?,35-,36+,37-,38-,39?,42+,45-,46-/m0/s1
InChI KeyUVXKPNMTXXZBGO-AKNKUWPESA-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
StreptomycesNPAtlas
Streptomyces lucensis MA7349Bacteria
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
logP0.17ALOGPS
logP-3.5ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)4.57ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area382.77 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity242.03 m³·mol⁻¹ChemAxon
Polarizability101.14 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006031  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584773  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References