Np mrd loader

Showing NP-Card for Septamycin (NP0006836)

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Record Information
Version2.0
Created at2020-12-09 03:45:33 UTC
Updated at2021-07-15 16:55:56 UTC
NP-MRD IDNP0006836
Secondary Accession NumbersNone
Natural Product Identification
Common NameSeptamycin
Provided ByNPAtlasNPAtlas Logo
Description Septamycin is found in Streptomyces and Streptomyces hygroscopicus. Septamycin was first documented in 1975 (PMID: 172482). Based on a literature review very few articles have been published on (2S)-2-[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9S,10R)-2-[(2R,2'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-7-yl]methyl}-4-methoxy-5-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006836 (Septamycin)


  Mrv1652307012119073D          

146152  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006836 (Septamycin)

     RDKit          3D

146152  0  0  0  0  0  0  0  0999 V2000
   -1.7678   -4.5744    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006836 (Septamycin)


  Mrv1652307012119073D          

146152  0  0  0  0            999 V2000
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 30101  1  6  0  0  0
 31102  1  0  0  0  0
 31103  1  0  0  0  0
 31104  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 37107  1  0  0  0  0
 38108  1  1  0  0  0
 39109  1  0  0  0  0
 39110  1  0  0  0  0
 40111  1  0  0  0  0
 40112  1  0  0  0  0
 41113  1  1  0  0  0
 42114  1  1  0  0  0
 43115  1  0  0  0  0
 43116  1  0  0  0  0
 44117  1  0  0  0  0
 44118  1  0  0  0  0
 45119  1  6  0  0  0
 46120  1  1  0  0  0
 49121  1  0  0  0  0
 49122  1  0  0  0  0
 49123  1  0  0  0  0
 50124  1  0  0  0  0
 51125  1  1  0  0  0
 52126  1  0  0  0  0
 52127  1  0  0  0  0
 52128  1  0  0  0  0
 53129  1  0  0  0  0
 53130  1  0  0  0  0
 54131  1  6  0  0  0
 55132  1  0  0  0  0
 55133  1  0  0  0  0
 55134  1  0  0  0  0
 58135  1  1  0  0  0
 60136  1  0  0  0  0
 60137  1  0  0  0  0
 60138  1  0  0  0  0
 61139  1  1  0  0  0
 62140  1  0  0  0  0
 62141  1  0  0  0  0
 62142  1  0  0  0  0
 63143  1  1  0  0  0
 64144  1  0  0  0  0
 64145  1  0  0  0  0
 64146  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[C@@]2([H])O[C@]3(O[C@@](C([H])([H])[H])([C@@]4([H])O[C@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@]([H])(C([H])([H])C4([H])[H])[C@@]4([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]4([H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@@](O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O16/c1-24-21-25(2)46(10,51)63-40(24)35-16-15-33(58-35)34-17-19-37(59-34)45(9)42(56-14)28(5)48(64-45)26(3)36(54-12)22-31(60-48)23-38-44(8,62-39-20-18-32(53-11)30(7)57-39)41(55-13)27(4)47(52,61-38)29(6)43(49)50/h24-42,51-52H,15-23H2,1-14H3,(H,49,50)/t24-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,44-,45-,46-,47+,48-/m0/s1

> <INCHI_KEY>
QZVSDERYSHAHPU-MJRLPXPPSA-N

> <FORMULA>
C48H82O16

> <MOLECULAR_WEIGHT>
915.168

> <EXACT_MASS>
914.56028656

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
101.25051257231954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9S,10R)-2-[(2R,2'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-methoxy-5-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
6.2538479619999965

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.473968200186455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8286008885996377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.538056003659286

> <JCHEM_POLAR_SURFACE_AREA>
188.51999999999995

> <JCHEM_REFRACTIVITY>
230.95190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9S,10R)-2-[(2R,2'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-methoxy-5-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006836 (Septamycin)

     RDKit          3D

146152  0  0  0  0  0  0  0  0999 V2000
   -1.7678   -4.5744    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7747   -3.3262    0.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -3.4258   -1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5704   -2.7925   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141   -1.3730   -1.4977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7873   -1.0092   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1822   -1.3553   -0.8290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5488   -2.6090   -1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2658   -3.3376   -0.1318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4573   -3.7079   -0.7778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5914   -4.7012    0.1537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4575   -5.4983   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552   -5.4442    1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581   -5.8054    2.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8239   -5.7765    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6487   -2.7188    1.1576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1185   -2.8526    1.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2209   -1.2726    1.3495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1031   -0.7767    2.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5762   -0.5654    3.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1313   -0.5134    0.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4403   -0.4910   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4941    0.6616    0.1433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088    1.7448    0.8118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9090    2.2550    1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    3.5044    1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104    4.5365    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5448    5.0624   -0.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859    6.4487   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4756    3.9861    0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4765    4.1769    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781    2.7417   -0.0589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.7166   -1.0942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698   -1.2338   -1.0443 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5529   -0.4646   -1.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.3293   -1.1175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8889   -1.0725   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    1.1115   -0.9661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7605    1.6861   -2.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.7000   -1.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    2.2268   -0.2759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4324    2.1800    0.1657 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5364    1.5978    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453    0.7276    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.9850    0.1092 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3701    2.0570    0.1491 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3959    1.5878    0.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6552    1.6103    0.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4806    0.6005    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3210    2.8251    0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    1.0760   -1.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0023    0.8069   -1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    2.0725   -1.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6402    2.5905   -1.1985 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6163    4.1243   -1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    1.3627   -0.6403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.9571   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -0.8624    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2001   -2.0631    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -2.0388    1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.0042    0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5742    0.2867    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -2.6887   -1.3309 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1097   -2.9640   -2.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092   -4.9465    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -5.2989    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9326   -4.3963    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423   -4.5061   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2145   -2.9124   -2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5034   -3.3892   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -0.8585   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.1228   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5132   -1.3354    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -0.8120   -1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4188   -3.5746   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -4.5712    0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3903   -5.8464   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -4.8603   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -6.4190   -1.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5790   -5.9302    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150   -3.2844    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7316   -3.2027    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3036   -3.6638    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5575   -1.9510    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2149   -1.2992    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4131   -0.1608    4.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2009   -1.4974    4.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8086    0.2181    3.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2630   -1.0263   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2813   -0.9085   -1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6748    0.5933   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    1.4617    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    2.4895    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    1.4797    2.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    3.9794    2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    3.2668    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2844    5.3991    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075    6.6097    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8657    6.8719   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383    6.9419   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8583    4.6375   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5208    4.2780    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5018    3.4234    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2702    5.1593    2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.5682   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896   -2.1026   -1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -1.0350   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    1.7511   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    0.9223   -2.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    2.2104   -2.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    2.7101   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    3.7055   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429    2.8762    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131    3.2302    0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    0.9734    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    2.4359    2.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339    1.0240    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5164   -0.3577    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    0.0487   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    2.8944    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5658    0.7157    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2168   -0.4440    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3267    0.7956    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7229    3.1341   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0927    0.1058   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    1.1524   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800    1.3902   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622   -0.2629   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    1.6267   -2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5494    2.9350   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686    2.3058   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    4.5339   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9065    4.5273   -0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.5009   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776   -0.1169    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -1.8205    2.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.3231    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -3.0544    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428   -1.8320    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    0.0220    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8799    0.8856   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -3.1980   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3371   -2.2639   -3.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -3.9801   -3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059   -3.1076   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006836 (Septamycin)

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      -1.768  -4.574   0.964  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.775  -3.326   0.339  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.484  -3.426  -1.005  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.570  -2.793  -1.830  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.714  -1.373  -1.498  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.787  -1.009  -0.490  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.182  -1.355  -0.829  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.549  -2.609  -1.021  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.266  -3.338  -0.132  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.457  -3.708  -0.778  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.591  -4.701   0.154  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.457  -5.498  -1.105  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.555  -5.444   1.025  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.258  -5.805   2.211  0.00  0.00           O+0
HETATM   15  O   UNK     0      -7.824  -5.777   0.580  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.649  -2.719   1.158  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.118  -2.853   1.491  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.221  -1.273   1.349  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.103  -0.777   2.297  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.576  -0.565   3.544  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.131  -0.513   0.082  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.440  -0.491  -0.663  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.494   0.662   0.143  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.909   1.745   0.812  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.909   2.255   1.787  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.194   3.504   1.370  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.110   4.537   0.770  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.545   5.062  -0.388  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.386   6.449  -0.292  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.476   3.986   0.456  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.476   4.177   1.555  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.378   2.742  -0.059  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.610  -0.717  -1.094  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.370  -1.234  -1.044  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.553  -0.465  -1.797  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.706  -0.329  -1.117  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.889  -1.073  -1.744  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.211   1.111  -0.966  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.761   1.686  -2.227  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.783   2.700  -1.679  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.979   2.227  -0.276  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.432   2.180   0.166  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.536   1.598   1.545  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.745   0.728   1.506  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.278   0.985   0.109  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.370   2.057   0.149  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.396   1.588   0.895  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.655   1.610   0.382  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.481   0.601   1.195  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.321   2.825   0.491  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.627   1.076  -1.030  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.002   0.807  -1.578  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.868   2.072  -1.873  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.640   2.591  -1.198  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.616   4.124  -1.199  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.181   1.363  -0.640  0.00  0.00           O+0
HETATM   57  O   UNK     0       3.401   0.957  -0.202  0.00  0.00           O+0
HETATM   58  C   UNK     0       1.556  -0.862   0.266  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.200  -2.063   0.432  0.00  0.00           O+0
HETATM   60  C   UNK     0       3.072  -2.039   1.507  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.082  -1.004   0.409  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.574   0.287   0.874  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.205  -2.689  -1.331  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.110  -2.964  -2.790  0.00  0.00           C+0
HETATM   65  H   UNK     0      -0.709  -4.947   0.817  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.453  -5.299   0.508  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.933  -4.396   2.030  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.342  -4.506  -1.306  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.215  -2.912  -2.900  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.503  -3.389  -1.823  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.014  -0.859  -2.487  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.744   0.123  -0.432  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.513  -1.335   0.533  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.364  -0.812  -1.823  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.419  -3.575  -1.747  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.687  -4.571   0.742  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.390  -5.846  -1.210  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.731  -4.860  -1.978  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.074  -6.419  -1.102  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.579  -5.930   1.236  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.115  -3.284   1.986  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.732  -3.203   0.614  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.304  -3.664   2.261  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.557  -1.951   1.960  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.215  -1.299   1.862  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.413  -0.161   4.174  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.201  -1.497   4.024  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.809   0.218   3.499  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.263  -1.026  -0.209  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.281  -0.909  -1.672  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.675   0.593  -0.856  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.832   1.462   1.367  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.349   2.490   2.805  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.143   1.480   2.004  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.714   3.979   2.265  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.361   3.267   0.682  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.284   5.399   1.462  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.708   6.610   0.585  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.866   6.872  -1.156  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.338   6.942  -0.021  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.858   4.638  -0.391  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.521   4.278   1.139  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.502   3.423   2.332  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.270   5.159   2.047  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.849  -0.568  -1.516  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.990  -2.103  -1.351  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.740  -1.035  -2.842  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.515   1.751  -0.429  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.317   0.922  -2.797  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.998   2.210  -2.841  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.688   2.710  -2.296  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.267   3.705  -1.702  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.443   2.876   0.440  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.813   3.230   0.179  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.655   0.973   1.807  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.673   2.436   2.272  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.534   1.024   2.226  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.516  -0.358   1.621  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.681   0.049  -0.295  0.00  0.00           H+0
HETATM  120  H   UNK     0       7.893   2.894   0.749  0.00  0.00           H+0
HETATM  121  H   UNK     0      12.566   0.716   0.991  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.217  -0.444   0.910  0.00  0.00           H+0
HETATM  123  H   UNK     0      11.327   0.796   2.257  0.00  0.00           H+0
HETATM  124  H   UNK     0      11.723   3.134  -0.362  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.093   0.106  -1.001  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.047   1.152  -2.651  0.00  0.00           H+0
HETATM  127  H   UNK     0      12.780   1.390  -1.019  0.00  0.00           H+0
HETATM  128  H   UNK     0      12.262  -0.263  -1.535  0.00  0.00           H+0
HETATM  129  H   UNK     0       9.672   1.627  -2.866  0.00  0.00           H+0
HETATM  130  H   UNK     0      10.549   2.935  -2.034  0.00  0.00           H+0
HETATM  131  H   UNK     0       7.769   2.306  -1.861  0.00  0.00           H+0
HETATM  132  H   UNK     0       9.236   4.534  -2.019  0.00  0.00           H+0
HETATM  133  H   UNK     0       8.906   4.527  -0.206  0.00  0.00           H+0
HETATM  134  H   UNK     0       7.578   4.501  -1.379  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.878  -0.117   1.036  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.536  -1.821   2.461  0.00  0.00           H+0
HETATM  137  H   UNK     0       3.911  -1.323   1.389  0.00  0.00           H+0
HETATM  138  H   UNK     0       3.510  -3.054   1.640  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.243  -1.832   1.025  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.536   0.022   1.375  0.00  0.00           H+0
HETATM  141  H   UNK     0       0.030   0.847   1.590  0.00  0.00           H+0
HETATM  142  H   UNK     0      -0.880   0.886  -0.015  0.00  0.00           H+0
HETATM  143  H   UNK     0       0.591  -3.198  -0.751  0.00  0.00           H+0
HETATM  144  H   UNK     0      -0.337  -2.264  -3.489  0.00  0.00           H+0
HETATM  145  H   UNK     0      -0.319  -3.980  -3.043  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.206  -3.108  -2.918  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   63   68                                             
CONECT    4    3    5   69   70                                             
CONECT    5    4    6   33   71                                             
CONECT    6    5    7   72   73                                             
CONECT    7    6    8   21   74                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11   16                                             
CONECT   10    9   75                                                       
CONECT   11    9   12   13   76                                             
CONECT   12   11   77   78   79                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   80                                                       
CONECT   16    9   17   18   81                                             
CONECT   17   16   82   83   84                                             
CONECT   18   16   19   21   85                                             
CONECT   19   18   20                                                       
CONECT   20   19   86   87   88                                             
CONECT   21   18   22   23    7                                             
CONECT   22   21   89   90   91                                             
CONECT   23   21   24                                                       
CONECT   24   23   25   32   92                                             
CONECT   25   24   26   93   94                                             
CONECT   26   25   27   95   96                                             
CONECT   27   26   28   30   97                                             
CONECT   28   27   29                                                       
CONECT   29   28   98   99  100                                             
CONECT   30   27   31   32  101                                             
CONECT   31   30  102  103  104                                             
CONECT   32   30   24                                                       
CONECT   33    5   34                                                       
CONECT   34   33   35   63   61                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   58                                             
CONECT   37   36  105  106  107                                             
CONECT   38   36   39   57  108                                             
CONECT   39   38   40  109  110                                             
CONECT   40   39   41  111  112                                             
CONECT   41   40   42   57  113                                             
CONECT   42   41   43   56  114                                             
CONECT   43   42   44  115  116                                             
CONECT   44   43   45  117  118                                             
CONECT   45   44   46   56  119                                             
CONECT   46   45   47   54  120                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48  121  122  123                                             
CONECT   50   48  124                                                       
CONECT   51   48   52   53  125                                             
CONECT   52   51  126  127  128                                             
CONECT   53   51   54  129  130                                             
CONECT   54   53   55   46  131                                             
CONECT   55   54  132  133  134                                             
CONECT   56   45   42                                                       
CONECT   57   41   38                                                       
CONECT   58   36   59   61  135                                             
CONECT   59   58   60                                                       
CONECT   60   59  136  137  138                                             
CONECT   61   58   62   34  139                                             
CONECT   62   61  140  141  142                                             
CONECT   63   34   64    3  143                                             
CONECT   64   63  144  145  146                                             
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   20                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   39                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   44                                                            
CONECT  118   44                                                            
CONECT  119   45                                                            
CONECT  120   46                                                            
CONECT  121   49                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   52                                                            
CONECT  127   52                                                            
CONECT  128   52                                                            
CONECT  129   53                                                            
CONECT  130   53                                                            
CONECT  131   54                                                            
CONECT  132   55                                                            
CONECT  133   55                                                            
CONECT  134   55                                                            
CONECT  135   58                                                            
CONECT  136   60                                                            
CONECT  137   60                                                            
CONECT  138   60                                                            
CONECT  139   61                                                            
CONECT  140   62                                                            
CONECT  141   62                                                            
CONECT  142   62                                                            
CONECT  143   63                                                            
CONECT  144   64                                                            
CONECT  145   64                                                            
CONECT  146   64                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  304    0
END
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3D PDB for NP0006836 (Septamycin)

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SMILES for NP0006836 (Septamycin)
[H]OC(=O)[C@@]([H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])[C@@]2([H])O[C@]3(O[C@@](C([H])([H])[H])([C@@]4([H])O[C@]([H])(C([H])([H])C4([H])[H])[C@]4([H])O[C@]([H])(C([H])([H])C4([H])[H])[C@@]4([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]4([H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C2([H])[H])[C@@](O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C2([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])C([H])([H])[H]
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INCHI for NP0006836 (Septamycin)
InChI=1S/C48H82O16/c1-24-21-25(2)46(10,51)63-40(24)35-16-15-33(58-35)34-17-19-37(59-34)45(9)42(56-14)28(5)48(64-45)26(3)36(54-12)22-31(60-48)23-38-44(8,62-39-20-18-32(53-11)30(7)57-39)41(55-13)27(4)47(52,61-38)29(6)43(49)50/h24-42,51-52H,15-23H2,1-14H3,(H,49,50)/t24-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,44-,45-,46-,47+,48-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-[(2R,3R,4S,5S,6R)-2-Hydroxy-6-{[(2S,3R,4R,5S,7S,9S,10R)-2-[(2R,2'r,5S,5'r)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-methoxy-5-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoateGenerator
Septamycin sodium saltMeSH
Chemical FormulaC48H82O16
Average Mass915.1680 Da
Monoisotopic Mass914.56029 Da
IUPAC Name(2S)-2-[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9S,10R)-2-[(2R,2'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-methoxy-5-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid
Traditional Name(2S)-2-[(2R,3R,4S,5S,6R)-2-hydroxy-6-{[(2S,3R,4R,5S,7S,9S,10R)-2-[(2R,2'R,5S,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-[2,2'-bioxolane]-5-yl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-7-yl]methyl}-4-methoxy-5-{[(2S,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethyloxan-2-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
CO[C@@H]1[C@@H](C)[C@]2(O[C@@]1(C)[C@@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H]1O[C@](C)(O)[C@H](C)C[C@@H]1C)O[C@H](C[C@H]1O[C@@](O)([C@H](C)C(O)=O)[C@H](C)[C@H](OC)[C@@]1(C)O[C@H]1CC[C@@H](OC)[C@H](C)O1)C[C@H](OC)[C@H]2C
InChI Identifier
InChI=1S/C48H82O16/c1-24-21-25(2)46(10,51)63-40(24)35-16-15-33(58-35)34-17-19-37(59-34)45(9)42(56-14)28(5)48(64-45)26(3)36(54-12)22-31(60-48)23-38-44(8,62-39-20-18-32(53-11)30(7)57-39)41(55-13)27(4)47(52,61-38)29(6)43(49)50/h24-42,51-52H,15-23H2,1-14H3,(H,49,50)/t24-,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35+,36-,37-,38+,39-,40-,41-,42+,44-,45-,46-,47+,48-/m0/s1
InChI KeyQZVSDERYSHAHPU-MJRLPXPPSA-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 hygroscopicusLOTUS Database
Species Where Detected
Species NameSourceReference
Streptomyces hygroscopicus NRRL 5678KNApSAcK Database
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
logP3.64ALOGPS
logP6.25ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.83ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area188.52 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity230.95 m³·mol⁻¹ChemAxon
Polarizability101.25 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021150  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443151  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589174  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Keller-Juslen C, King HD, Kis ZL, von Wartburg A: Septamycin, a polyether antibiotic. Taxonomy, fermentation, isolation and characterization. J Antibiot (Tokyo). 1975 Nov;28(11):854-9. doi: 10.7164/antibiotics.28.854. [PubMed:172482  ]