Np mrd loader

Showing NP-Card for Linearolide B (NP0011640)

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Record Information
Version2.0
Created at2021-01-05 21:16:07 UTC
Updated at2021-07-15 17:09:30 UTC
NP-MRD IDNP0011640
Secondary Accession NumbersNone
Natural Product Identification
Common NameLinearolide B
Provided ByNPAtlasNPAtlas Logo
Description Linearolide B is found in Streptomyces sp. RK95-74. Based on a literature review very few articles have been published on Linearolide B.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011640 (Linearolide B)


  Mrv1652307012121553D          

126128  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011640 (Linearolide B)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   -6.0220   -5.8106    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -4.6435    2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5634   -3.5440    1.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8103   -3.1059    2.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936   -2.4841    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.8217    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7174   -0.5552    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.2059    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.0244    1.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5033    1.7625    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011640 (Linearolide B)


  Mrv1652307012121553D          

126128  0  0  0  0            999 V2000
   -6.0220   -5.8106    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -4.6435    2.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5634   -3.5440    1.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8103   -3.1059    2.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936   -2.4841    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.8217    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7174   -0.5552    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.2059    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.0244    1.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5033    1.7625    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    1.8927   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8245    1.1864   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.5456   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -0.1769   -1.9564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2228   -1.1520   -2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.7470   -2.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8135   -1.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8553   -1.8045   -0.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0361   -3.1736   -0.8751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6290   -2.9817   -2.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7394   -3.8189   -2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -4.5572   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -1.5533   -2.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440   -1.6148   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -1.1011   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -1.1672   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5387   -1.8802   -1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9985   -0.5872    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3003   -0.4854    1.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2179   -0.7365    2.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5418   -1.0277    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7356   -0.6675    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9762   -0.5338   -0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    3.1101    0.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    4.2188   -0.0874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8713    5.1541    1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2892    6.5188    0.7493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3504    7.4321    1.8492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270    7.9560    2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    8.9076    3.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    7.6207    1.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009    7.0881   -0.5148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1840    7.5373   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    5.9865   -1.5463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7026    6.5261   -2.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    4.9288   -1.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.2392    2.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7936    0.5414    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.7076   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4171   -3.3093    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5732   -3.8686   -0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9942   -3.6936   -1.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -3.9421    0.3960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3635   -5.1954    0.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6268   -5.1616   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081   -5.5229    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952   -6.6233    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8814   -6.2726    3.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -5.0267    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9910   -4.2199    3.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2684   -2.6360    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3653   -1.5302    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -0.9356   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    0.7592    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    2.5776    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    1.1348    3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    2.2573    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.1015   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804    1.2053   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    0.5237    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -2.0991   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.7042   -2.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.3740   -3.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    1.3061   -3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    0.0571   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.5805    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -1.6644    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -3.8046   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -3.6878   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -3.1607   -3.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -5.2388   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -3.8606   -4.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -5.1311   -3.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -1.1616   -3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -2.1268   -2.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -0.5906   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9806   -1.2675   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650   -2.5541   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982   -2.6229   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -0.0807    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4981    0.6691    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794   -0.2958    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -0.2023    3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3387   -1.8065    3.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354   -2.1334    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8268    0.4189    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6649   -1.2340    2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6217   -1.0392    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5197   -1.2026   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    4.0000   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    4.7988    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2229    6.3343    0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    7.7192    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    8.7349    4.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2410   -4.4160    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011640

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H71NO12/c1-13-42(49)40(52-12)37(46)26(5)39(55-42)35(51-11)21-25(4)33(54-36-22-32(43-29(8)45)38(47)28(7)53-36)18-19-41(9,48)31-16-17-34(50-10)30(31)15-14-23(2)20-24(3)27(6)44/h14-15,18-21,24-28,30-34,36-40,44,46-49H,13,16-17,22H2,1-12H3,(H,43,45)/b15-14+,19-18+,23-20+,35-21-/t24-,25+,26+,27+,28-,30-,31+,32+,33+,34+,36+,37+,38-,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
SMECHXUTPAWAAL-AEDBYURDSA-N

> <FORMULA>
C42H71NO12

> <MOLECULAR_WEIGHT>
782.025

> <EXACT_MASS>
781.49762673

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.6380320627901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R,3S,4S,6R)-6-{[(1Z,3S,4S,5E,7R)-1-[(2R,3S,4S,5R,6R)-6-ethyl-4,6-dihydroxy-5-methoxy-3-methyloxan-2-yl]-7-hydroxy-7-[(1S,2R,3S)-2-[(1E,3E,5R,6S)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-3-methoxycyclopentyl]-1-methoxy-3-methylocta-1,5-dien-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.892199158666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.337514730003306

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.03759648785913

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0369289908714454

> <JCHEM_POLAR_SURFACE_AREA>
185.62999999999997

> <JCHEM_REFRACTIVITY>
213.09850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R,3S,4S,6R)-6-{[(1Z,3S,4S,5E,7R)-1-[(2R,3S,4S,5R,6R)-6-ethyl-4,6-dihydroxy-5-methoxy-3-methyloxan-2-yl]-7-hydroxy-7-[(1S,2R,3S)-2-[(1E,3E,5R,6S)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-3-methoxycyclopentyl]-1-methoxy-3-methylocta-1,5-dien-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011640 (Linearolide B)

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
   -6.0220   -5.8106    2.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1087   -4.6435    2.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5634   -3.5440    1.8050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8103   -3.1059    2.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936   -2.4841    1.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -1.8217    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7174   -0.5552    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.2059    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.0244    1.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5033    1.7625    2.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    1.8927   -0.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8245    1.1864   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.5456   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1208   -0.1769   -1.9564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2228   -1.1520   -2.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.7470   -2.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.8135   -1.2888 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8553   -1.8045   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -3.1736   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -2.9817   -2.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7394   -3.8189   -2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   -4.5572   -3.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864   -1.5533   -2.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440   -1.6148   -1.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011640 (Linearolide B)

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      -6.022  -5.811   2.803  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.109  -4.644   2.717  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.563  -3.544   1.805  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.810  -3.106   2.314  0.00  0.00           O+0
HETATM    5  O   UNK     0      -4.694  -2.484   1.967  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.412  -1.822   0.778  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.717  -0.555   1.155  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.555  -0.206   0.692  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.834   1.024   1.036  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.503   1.763   2.154  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.614   1.893  -0.189  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.825   1.186  -1.229  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.293   0.546  -0.950  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.121  -0.177  -1.956  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.223  -1.152  -2.644  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.567   0.747  -2.890  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.328  -0.814  -1.289  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.855  -1.805  -0.253  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.036  -3.174  -0.875  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.629  -2.982  -2.248  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.739  -3.819  -2.423  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.570  -4.557  -3.583  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.186  -1.553  -2.229  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.644  -1.615  -1.860  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.172  -1.101  -0.791  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.620  -1.167  -0.433  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.539  -1.880  -1.290  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.999  -0.587   0.673  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.300  -0.485   1.261  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.218  -0.737   2.801  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.542  -1.028   0.725  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.736  -0.668   1.676  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.976  -0.534  -0.497  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.023   3.110   0.127  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.793   4.219  -0.087  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.871   5.154   1.072  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.289   6.519   0.749  0.00  0.00           C+0
HETATM   38  N   UNK     0      -1.350   7.432   1.849  0.00  0.00           N+0
HETATM   39  C   UNK     0      -0.127   7.956   2.377  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.111   8.908   3.515  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.982   7.621   1.884  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.901   7.088  -0.515  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.184   7.537  -0.210  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.033   5.987  -1.546  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.703   6.526  -2.899  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.212   4.929  -1.157  0.00  0.00           O+0
HETATM   47  O   UNK     0      -4.418   0.239   2.050  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.794   0.541   1.920  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.661  -2.708  -0.146  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.417  -3.309   0.479  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.573  -3.869  -0.488  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.994  -3.694  -1.805  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.796  -3.942   0.396  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.364  -5.195   0.317  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.627  -5.162  -0.274  0.00  0.00           C+0
HETATM   56  H   UNK     0      -7.108  -5.523   2.777  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.795  -6.623   2.080  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.881  -6.273   3.814  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.087  -5.027   2.460  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.991  -4.220   3.746  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.268  -2.636   1.594  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.365  -1.530   0.306  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.119  -0.936  -0.019  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.802   0.759   1.458  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.796   2.578   2.555  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.650   1.135   3.056  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.444   2.257   1.908  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.618   2.102  -0.592  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.180   1.205  -2.242  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.670   0.524   0.087  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.056  -2.099  -2.123  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.810  -0.704  -2.771  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.530  -1.374  -3.693  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.829   1.306  -3.211  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.878   0.057  -0.849  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.816  -1.581   0.009  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.464  -1.664   0.657  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.147  -3.805  -0.845  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.815  -3.688  -0.254  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.947  -3.161  -3.079  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.434  -5.239  -3.762  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.510  -3.861  -4.471  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.616  -5.131  -3.610  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.107  -1.162  -3.237  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.294  -2.127  -2.570  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.484  -0.591  -0.101  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.981  -1.268  -2.132  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.265  -2.554  -0.847  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.898  -2.623  -1.895  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.134  -0.081   1.256  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.498   0.669   1.292  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.279  -0.296   3.182  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.051  -0.202   3.293  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.339  -1.807   3.029  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.635  -2.133   0.699  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.827   0.419   1.767  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.665  -1.234   2.612  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.622  -1.039   1.125  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.520  -1.203  -0.974  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.825   4.000  -0.446  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.257   4.799   1.952  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.892   5.318   1.467  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.223   6.334   0.499  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.256   7.719   2.268  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.826   8.735   4.085  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.128   9.959   3.213  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.009   8.764   4.173  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.261   7.889  -0.923  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.526   7.036   0.568  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.077   5.605  -1.567  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.785   5.796  -3.700  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.724   7.091  -2.902  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.461   7.334  -3.104  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.001   1.070   0.970  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.371  -0.407   1.977  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.064   1.184   2.781  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.333  -2.174  -1.065  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.557  -4.390   0.733  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.183  -2.824   1.469  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.544  -3.274  -0.205  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.997  -4.817  -0.485  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.590  -2.884  -2.199  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.533  -3.236  -0.048  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.599  -4.761  -1.310  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.241  -4.416   0.312  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.164  -6.111  -0.177  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   61                                                       
CONECT    5    3    6                                                       
CONECT    6    5    7   49   62                                             
CONECT    7    6    8   47                                                  
CONECT    8    7    9   63                                                  
CONECT    9    8   10   11   64                                             
CONECT   10    9   65   66   67                                             
CONECT   11    9   12   34   68                                             
CONECT   12   11   13   69                                                  
CONECT   13   12   14   70                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14   71   72   73                                             
CONECT   16   14   74                                                       
CONECT   17   14   18   23   75                                             
CONECT   18   17   19   76   77                                             
CONECT   19   18   20   78   79                                             
CONECT   20   19   21   23   80                                             
CONECT   21   20   22                                                       
CONECT   22   21   81   82   83                                             
CONECT   23   20   24   17   84                                             
CONECT   24   23   25   85                                                  
CONECT   25   24   26   86                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   87   88   89                                             
CONECT   28   26   29   90                                                  
CONECT   29   28   30   31   91                                             
CONECT   30   29   92   93   94                                             
CONECT   31   29   32   33   95                                             
CONECT   32   31   96   97   98                                             
CONECT   33   31   99                                                       
CONECT   34   11   35                                                       
CONECT   35   34   36   46  100                                             
CONECT   36   35   37  101  102                                             
CONECT   37   36   38   42  103                                             
CONECT   38   37   39  104                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39  105  106  107                                             
CONECT   41   39                                                            
CONECT   42   37   43   44  108                                             
CONECT   43   42  109                                                       
CONECT   44   42   45   46  110                                             
CONECT   45   44  111  112  113                                             
CONECT   46   44   35                                                       
CONECT   47    7   48                                                       
CONECT   48   47  114  115  116                                             
CONECT   49    6   50   51  117                                             
CONECT   50   49  118  119  120                                             
CONECT   51   49   52   53  121                                             
CONECT   52   51  122                                                       
CONECT   53   51   54    3  123                                             
CONECT   54   53   55                                                       
CONECT   55   54  124  125  126                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   48                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
CONECT  126   55                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  256    0
END
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3D PDB for NP0011640 (Linearolide B)

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SMILES for NP0011640 (Linearolide B)
[H]O[C@@]([H])(C([H])([H])[H])[C@@]([H])(C(\[H])=C(\C(\[H])=C(/[H])[C@@]1([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@](O[H])(C(\[H])=C(/[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C1([H])[H])[C@]([H])(C(\[H])=C(/OC([H])([H])[H])[C@]1([H])O[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0011640 (Linearolide B)
InChI=1S/C42H71NO12/c1-13-42(49)40(52-12)37(46)26(5)39(55-42)35(51-11)21-25(4)33(54-36-22-32(43-29(8)45)38(47)28(7)53-36)18-19-41(9,48)31-16-17-34(50-10)30(31)15-14-23(2)20-24(3)27(6)44/h14-15,18-21,24-28,30-34,36-40,44,46-49H,13,16-17,22H2,1-12H3,(H,43,45)/b15-14+,19-18+,23-20+,35-21-/t24-,25+,26+,27+,28-,30-,31+,32+,33+,34+,36+,37+,38-,39-,40-,41-,42-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-(6-{[(1Z,5E)-1-(6-ethyl-4,6-dihydroxy-5-methoxy-3-methyloxan-2-yl)-7-hydroxy-7-{2-[(1E,3E)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-3-methoxycyclopentyl}-1-methoxy-3-methylocta-1,5-dien-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl)ethanimidateGenerator
Chemical FormulaC42H71NO12
Average Mass782.0250 Da
Monoisotopic Mass781.49763 Da
IUPAC NameN-[(2R,3S,4S,6R)-6-{[(1Z,3S,4S,5E,7R)-1-[(2R,3S,4S,5R,6R)-6-ethyl-4,6-dihydroxy-5-methoxy-3-methyloxan-2-yl]-7-hydroxy-7-[(1S,2R,3S)-2-[(1E,3E,5R,6S)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-3-methoxycyclopentyl]-1-methoxy-3-methylocta-1,5-dien-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide
Traditional NameN-[(2R,3S,4S,6R)-6-{[(1Z,3S,4S,5E,7R)-1-[(2R,3S,4S,5R,6R)-6-ethyl-4,6-dihydroxy-5-methoxy-3-methyloxan-2-yl]-7-hydroxy-7-[(1S,2R,3S)-2-[(1E,3E,5R,6S)-6-hydroxy-3,5-dimethylhepta-1,3-dien-1-yl]-3-methoxycyclopentyl]-1-methoxy-3-methylocta-1,5-dien-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide
CAS Registry NumberNot Available
SMILES
CCC1(O)OC(C(C)C(O)C1OC)C(\OC)=C\C(C)C(OC1CC(NC(C)=O)C(O)C(C)O1)\C=C\C(C)(O)C1CCC(OC)C1\C=C\C(\C)=C\C(C)C(C)O
InChI Identifier
InChI=1S/C42H71NO12/c1-13-42(49)40(52-12)37(46)26(5)39(55-42)35(51-11)21-25(4)33(54-36-22-32(43-29(8)45)38(47)28(7)53-36)18-19-41(9,48)31-16-17-34(50-10)30(31)15-14-23(2)20-24(3)27(6)44/h14-15,18-21,24-28,30-34,36-40,44,46-49H,13,16-17,22H2,1-12H3,(H,43,45)/b15-14+,19-18+,23-20+,35-21-
InChI KeySMECHXUTPAWAAL-AEDBYURDSA-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. RK95-74NPAtlas
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
logP3.46ALOGPS
logP2.89ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.04ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area185.63 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity213.1 m³·mol⁻¹ChemAxon
Polarizability89.64 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA008032  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444090  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound72722271  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References