Np mrd loader

Showing NP-Card for PA-46101 A (NP0011947)

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Record Information
Version2.0
Created at2021-01-05 21:28:34 UTC
Updated at2021-07-15 17:10:25 UTC
NP-MRD IDNP0011947
Secondary Accession NumbersNone
Natural Product Identification
Common NamePA-46101 A
Provided ByNPAtlasNPAtlas Logo
Description PA-46101 A is found in Streptomyces. PA-46101 A was first documented in 1990 (PMID: 2387767). Based on a literature review very few articles have been published on PA-46101 A.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011947 (PA-46101 A)


  Mrv1652307012121573D          

140147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011947 (PA-46101 A)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    7.6361   -3.2536    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -2.7437   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8925    0.8572    0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5694    0.8479    1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    0.2745    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138   -0.5895    3.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    1.0141    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    1.8150    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    3.1672    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    0.8861    1.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1998   -0.4012    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.6543    0.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0952    1.1278   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413    1.0292   -2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4038    1.3947   -0.9274 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0052    0.2807    1.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0011947 (PA-46101 A)


  Mrv1652307012121573D          

140147  0  0  0  0            999 V2000
    7.6361   -3.2536    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -2.7437   -0.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8064   -1.3214   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4817   -0.5519    0.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8925    0.8572    0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5694    0.8479    1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    0.2745    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138   -0.5895    3.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    1.0141    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    1.8150    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    3.1672    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0011947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[C@@]4([H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C6=C(C([H])=C([H])C([H])=C6OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@@]5([H])O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C(=O)OC3=C(O[H])[C@@]2(OC3=O)C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H70O18/c1-10-28-22-52-44(56)43(47(60)70-52)69-49(61)51(7)31(15-11-12-19-50(52,6)23-30(28)45(57)58)25(3)20-29-32(51)17-18-33(53)41(29)68-48-38(55)42(66-36-21-34(54)39(63-9)26(4)64-36)40(27(5)65-48)67-46(59)37-24(2)14-13-16-35(37)62-8/h13-14,16,20,23,26-29,31-34,36,38-42,48,53-56H,10-12,15,17-19,21-22H2,1-9H3,(H,57,58)/t26-,27+,28+,29+,31-,32+,33-,34+,36+,38+,39+,40+,41-,42+,48+,50+,51-,52-/m0/s1

> <INCHI_KEY>
GUUBJNZJQYYEGQ-UHFFFAOYSA-N

> <FORMULA>
C52H70O18

> <MOLECULAR_WEIGHT>
983.114

> <EXACT_MASS>
982.456215414

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
104.63594076643219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,11S,14R,15S,16S,19R,20R)-3-ethyl-16,26-dihydroxy-15-{[(2R,3R,4R,5R,6R)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
6.3548012566666685

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.5733879385928775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9346617889508977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.159795186591567

> <JCHEM_POLAR_SURFACE_AREA>
252.49999999999991

> <JCHEM_REFRACTIVITY>
249.1048

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,11S,14R,15S,16S,19R,20R)-3-ethyl-16,26-dihydroxy-15-{[(2R,3R,4R,5R,6R)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011947 (PA-46101 A)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    7.6361   -3.2536    0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3451   -2.7437   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8064   -1.3214   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4817   -0.5519    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8925    0.8572    0.2976 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5694    0.8479    1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4420    0.2745    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4138   -0.5895    3.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544    1.0141    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    1.8150    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    3.1672    0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    0.8861    1.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    0.7373    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.4012    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.6543    0.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7385    3.0563    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    1.0729   -1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4220    0.5303   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    1.1278   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6413    1.0292   -2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    1.8705   -1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4038    1.3947   -0.9274 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3076    2.6252   -0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084    0.4928   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034   -0.7785   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2380   -1.5392   -2.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122   -2.7425   -2.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8102   -0.9671   -3.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454   -0.0587   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -1.2188   -2.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.1200   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7043    0.9379    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0052    0.2807    1.5243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3532    0.2610    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.9435    1.1382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7335   -1.2632    2.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965   -2.3317    2.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8495   -3.6555    1.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5563   -2.0956    0.9300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9240   -2.2497    1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7669   -3.1072    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2222   -3.7543   -0.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1626   -3.3785    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8525   -2.8134    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1914   -1.9304    2.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2275   -3.0690    2.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8836   -3.8864    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2263   -4.4724    0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8347   -4.2399   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1949   -4.7907   -0.9823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0669   -5.5470   -2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.7061    0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1310   -0.1258   -0.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    1.0967   -0.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1281    0.9468    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7061    2.2269    0.7508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3798    2.2440    2.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0669    3.3867    0.0644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9622    4.3908   -0.2975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6451    5.6185    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3071    3.0166   -1.1849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1805    2.7940   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138    1.9985   -1.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.8142   -0.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4888    0.2670   -0.8910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2350    0.8781    2.8696 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3956    0.3456    3.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    2.3777    2.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.4374    2.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    1.9527    0.6455 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1206   -2.8784    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200   -4.3595    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609   -3.0084    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691   -3.4574   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088   -2.8164   -1.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   -1.3080    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0861   -1.0659    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9181   -0.6849   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144    3.9672    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    3.7730   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    3.2688    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    3.2425   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    1.9094   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -0.5880   -1.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337    0.5321   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830    0.5304   -3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    2.1565   -3.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    0.0212   -2.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    1.5487   -3.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3890    2.9231   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008    2.0064   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3843    2.3082   -0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2070    3.0054    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267    3.3997   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6367    0.9332   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0907   -1.4873   -4.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.8622   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -1.6504   -2.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.0375   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -1.0125   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.4730   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -0.7701    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.7405    1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922   -2.4092    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -3.5371    2.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5490   -3.8748    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -4.4381    2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -2.8434    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7881   -2.0985    3.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1383   -2.1357    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3620   -0.8589    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7904   -2.6256    2.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9609   -4.0979    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7478   -5.1227   -0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703   -6.6028   -1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6470   -5.1933   -2.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0012   -5.7105   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -0.0444    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318    1.4905    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5938    0.6952   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2471    0.1107    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7954    2.1632    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    2.3135    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3310    3.8470    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6339    5.9742   -0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3722    6.3591   -0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7040    3.9493   -1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9379    1.8071   -2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2432    2.7471   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    3.5340   -3.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7496   -1.7773   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2934   -0.5307    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    2.6975    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226    2.9424    3.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684    1.7454    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    3.4618    2.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    2.9138    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
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  9 10  2  0
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  9 12  1  0
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 18 19  1  0
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M  END
Download

PDB for NP0011947 (PA-46101 A)

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       7.636  -3.254   0.832  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.345  -2.744  -0.429  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.806  -1.321  -0.230  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.482  -0.552   0.081  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.893   0.857   0.298  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.569   0.848   1.585  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.442   0.275   2.300  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.414  -0.590   3.200  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.254   1.014   1.672  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.880   1.815   0.846  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.828   3.167   0.437  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.885   0.886   1.884  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.814   0.737   1.067  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.200  -0.401   1.050  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.136   1.654   0.120  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.739   3.056   0.088  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.090   1.073  -1.261  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.422   0.530  -1.739  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.095   1.128  -2.879  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.641   1.029  -2.806  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.200   1.871  -1.743  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.404   1.395  -0.927  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.308   2.625  -0.680  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.208   0.493  -1.759  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.403  -0.779  -1.440  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.238  -1.539  -2.334  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.512  -2.743  -2.161  0.00  0.00           O+0
HETATM   28  O   UNK     0      10.810  -0.967  -3.481  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.145  -0.059  -1.321  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.395  -1.219  -2.269  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.073  -0.120  -0.587  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.704   0.938   0.370  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.005   0.281   1.524  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.353   0.261   1.313  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.961  -0.944   1.138  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.733  -1.263   2.270  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.596  -2.332   2.066  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.849  -3.656   1.927  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.556  -2.096   0.930  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.924  -2.250   1.296  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.767  -3.107   0.649  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.222  -3.754  -0.323  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.163  -3.378   0.902  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.852  -2.813   1.918  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.191  -1.930   2.911  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.227  -3.069   2.077  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.884  -3.886   1.216  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.226  -4.472   0.186  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.835  -4.240  -0.010  0.00  0.00           C+0
HETATM   50  O   UNK     0      -8.195  -4.791  -0.982  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.067  -5.547  -2.047  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.250  -0.706   0.423  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.131  -0.126  -0.402  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.634   1.097  -0.049  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.128   0.947   0.177  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.706   2.227   0.751  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.380   2.244   2.115  0.00  0.00           O+0
HETATM   58  C   UNK     0      -7.067   3.387   0.064  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.962   4.391  -0.298  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.645   5.619   0.282  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.307   3.017  -1.185  0.00  0.00           C+0
HETATM   62  C   UNK     0      -7.181   2.794  -2.380  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.414   1.999  -1.054  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.821  -0.814  -0.102  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.489   0.267  -0.891  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.235   0.878   2.870  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.396   0.346   3.417  0.00  0.00           O+0
HETATM   68  C   UNK     0       0.446   2.378   2.667  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.841   2.437   2.090  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.709   1.953   0.646  0.00  0.00           C+0
HETATM   71  H   UNK     0       8.121  -2.878   1.739  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.720  -4.359   0.831  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.561  -3.008   0.728  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.169  -3.457  -0.639  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.609  -2.816  -1.248  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.459  -1.308   0.672  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.086  -1.066   0.955  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.918  -0.685  -0.830  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.114   3.967   0.932  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.901   3.773  -0.049  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.163   3.269   1.064  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.374   3.243  -0.792  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.773   1.909  -1.942  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.356  -0.588  -1.965  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.034   0.532  -0.825  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.883   0.530  -3.826  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.805   2.156  -3.167  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.980   0.021  -2.954  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.929   1.549  -3.797  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.389   2.923  -2.097  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.301   2.006  -1.056  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.384   2.308  -0.784  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.207   3.005   0.348  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.127   3.400  -1.445  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.637   0.933  -2.660  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.091  -1.487  -4.296  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.797  -0.862  -3.234  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.389  -1.650  -2.507  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.951  -2.038  -1.795  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.396  -1.012  -0.691  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.151   1.473  -0.188  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.413  -0.770   1.565  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.200  -1.740   1.101  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.192  -2.409   3.005  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.969  -3.537   2.619  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.549  -3.875   0.907  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.485  -4.438   2.405  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.339  -2.843   0.104  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.788  -2.099   3.882  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.138  -2.136   3.103  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.362  -0.859   2.706  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.790  -2.626   2.880  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.961  -4.098   1.324  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.748  -5.123  -0.500  0.00  0.00           H+0
HETATM  115  H   UNK     0      -8.470  -6.603  -1.890  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.647  -5.193  -2.959  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.001  -5.710  -2.421  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.148  -0.044   1.332  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.232   1.490   0.908  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.594   0.695  -0.794  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.247   0.111   0.892  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.795   2.163   0.663  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.432   2.313   2.301  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.331   3.847   0.752  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.634   5.974  -0.036  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.372   6.359  -0.099  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.732   5.619   1.391  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.704   3.949  -1.428  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.938   1.807  -2.822  0.00  0.00           H+0
HETATM  130  H   UNK     0      -8.243   2.747  -2.072  0.00  0.00           H+0
HETATM  131  H   UNK     0      -7.011   3.534  -3.192  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.750  -1.777  -0.642  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.768   1.123  -0.454  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.634   0.686   3.531  0.00  0.00           H+0
HETATM  135  H   UNK     0       1.293  -0.531   3.815  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.260   2.697   1.869  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.323   2.942   3.601  0.00  0.00           H+0
HETATM  138  H   UNK     0       2.468   1.745   2.686  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.255   3.462   2.063  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.358   2.914   0.123  0.00  0.00           H+0
CONECT    1    2   71   72   73                                             
CONECT    2    1    3   74   75                                             
CONECT    3    2    4   25   76                                             
CONECT    4    3    5   77   78                                             
CONECT    5    4    6   10   22                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11    5                                                  
CONECT   11   10   79                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   70                                             
CONECT   16   15   80   81   82                                             
CONECT   17   15   18   29   83                                             
CONECT   18   17   19   84   85                                             
CONECT   19   18   20   86   87                                             
CONECT   20   19   21   88   89                                             
CONECT   21   20   22   90   91                                             
CONECT   22   21   23   24    5                                             
CONECT   23   22   92   93   94                                             
CONECT   24   22   25   95                                                  
CONECT   25   24   26    3                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   96                                                       
CONECT   29   17   30   31                                                  
CONECT   30   29   97   98   99                                             
CONECT   31   29   32  100                                                  
CONECT   32   31   33   70  101                                             
CONECT   33   32   34   66  102                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   64  103                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39  104                                             
CONECT   38   37  105  106  107                                             
CONECT   39   37   40   52  108                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  109  110  111                                             
CONECT   46   44   47  112                                                  
CONECT   47   46   48  113                                                  
CONECT   48   47   49  114                                                  
CONECT   49   48   50   43                                                  
CONECT   50   49   51                                                       
CONECT   51   50  115  116  117                                             
CONECT   52   39   53   64  118                                             
CONECT   53   52   54                                                       
CONECT   54   53   55   63  119                                             
CONECT   55   54   56  120  121                                             
CONECT   56   55   57   58  122                                             
CONECT   57   56  123                                                       
CONECT   58   56   59   61  124                                             
CONECT   59   58   60                                                       
CONECT   60   59  125  126  127                                             
CONECT   61   58   62   63  128                                             
CONECT   62   61  129  130  131                                             
CONECT   63   61   54                                                       
CONECT   64   52   65   35  132                                             
CONECT   65   64  133                                                       
CONECT   66   33   67   68  134                                             
CONECT   67   66  135                                                       
CONECT   68   66   69  136  137                                             
CONECT   69   68   70  138  139                                             
CONECT   70   69   32   15  140                                             
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    2                                                            
CONECT   75    2                                                            
CONECT   76    3                                                            
CONECT   77    4                                                            
CONECT   78    4                                                            
CONECT   79   11                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   28                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   35                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   60                                                            
CONECT  128   61                                                            
CONECT  129   62                                                            
CONECT  130   62                                                            
CONECT  131   62                                                            
CONECT  132   64                                                            
CONECT  133   65                                                            
CONECT  134   66                                                            
CONECT  135   67                                                            
CONECT  136   68                                                            
CONECT  137   68                                                            
CONECT  138   69                                                            
CONECT  139   69                                                            
CONECT  140   70                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  294    0
END
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3D PDB for NP0011947 (PA-46101 A)

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SMILES for NP0011947 (PA-46101 A)
[H]OC(=O)C1=C([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=C([H])[C@@]4([H])[C@]([H])(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C6=C(C([H])=C([H])C([H])=C6OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@@]5([H])O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]4([H])[C@]3(C(=O)OC3=C(O[H])[C@@]2(OC3=O)C([H])([H])[C@@]1([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0011947 (PA-46101 A)
InChI=1S/C52H70O18/c1-10-28-22-52-44(56)43(47(60)70-52)69-49(61)51(7)31(15-11-12-19-50(52,6)23-30(28)45(57)58)25(3)20-29-32(51)17-18-33(53)41(29)68-48-38(55)42(66-36-21-34(54)39(63-9)26(4)64-36)40(27(5)65-48)67-46(59)37-24(2)14-13-16-35(37)62-8/h13-14,16,20,23,26-29,31-34,36,38-42,48,53-56H,10-12,15,17-19,21-22H2,1-9H3,(H,57,58)/t26-,27+,28+,29+,31-,32+,33-,34+,36+,38+,39+,40+,41-,42+,48+,50+,51-,52-/m0/s1
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Synonyms
ValueSource
3-Ethyl-16,26-dihydroxy-15-({3-hydroxy-4-[(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy]-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl}oxy)-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0,.0,.0,]hexacosa-4,12,23(26)-triene-4-carboxylateGenerator
Chemical FormulaC52H70O18
Average Mass983.1140 Da
Monoisotopic Mass982.45622 Da
IUPAC Name(1R,3R,6R,11S,14R,15S,16S,19R,20R)-3-ethyl-16,26-dihydroxy-15-{[(2R,3R,4R,5R,6R)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid
Traditional Name(1R,3R,6R,11S,14R,15S,16S,19R,20R)-3-ethyl-16,26-dihydroxy-15-{[(2R,3R,4R,5R,6R)-3-hydroxy-4-{[(2R,4R,5S,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-5-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6,12,20-trimethyl-21,24-dioxo-22,25-dioxapentacyclo[21.2.1.0^{1,6}.0^{11,20}.0^{14,19}]hexacosa-4,12,23(26)-triene-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
CCC1CC23OC(=O)C(OC(=O)C4(C)C5CCC(O)C(OC6OC(C)C(OC(=O)C7=C(C)C=CC=C7OC)C(OC7CC(O)C(OC)C(C)O7)C6O)C5C=C(C)C4CCCCC2(C)C=C1C(O)=O)=C3O
InChI Identifier
InChI=1S/C52H70O18/c1-10-28-22-52-44(56)43(47(60)70-52)69-49(61)51(7)31(15-11-12-19-50(52,6)23-30(28)45(57)58)25(3)20-29-32(51)17-18-33(53)41(29)68-48-38(55)42(66-36-21-34(54)39(63-9)26(4)64-36)40(27(5)65-48)67-46(59)37-24(2)14-13-16-35(37)62-8/h13-14,16,20,23,26-29,31-34,36,38-42,48,53-56H,10-12,15,17-19,21-22H2,1-9H3,(H,57,58)
InChI KeyGUUBJNZJQYYEGQ-UHFFFAOYSA-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
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
logP3.53ALOGPS
logP6.35ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area252.5 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity249.1 m³·mol⁻¹ChemAxon
Polarizability104.64 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021314  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444946  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54695541  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Matsumoto M, Kawamura Y, Yoshimura Y, Terui Y, Nakai H, Yoshida T, Shoji J: Isolation, characterization and structures of PA-46101 A and B. J Antibiot (Tokyo). 1990 Jul;43(7):739-47. doi: 10.7164/antibiotics.43.739. [PubMed:2387767  ]