NP-MRD: Showing NP-Card for Lajollamycin B (NP0013267)

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Record Information

Version

1.0

Created at

2021-01-05 22:41:08 UTC

Updated at

2021-07-15 17:14:01 UTC

NP-MRD ID

NP0013267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lajollamycin B

Provided By

NPAtlas

Description

Lajollamycin B is found in Streptomyces sp. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on CHEMBL3338257 (PMID: 25211234) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106563D          

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M  CHG  2  33   1  35  -1
M  END

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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
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 13 14  1  0
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 15 16  2  0
 17 15  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
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 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  0
 36 37  1  6
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 44 36  1  0
 44 47  1  1
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  3 52  1  6
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  4 54  1  0
  5 55  1  1
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  6 57  1  0
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  7 59  1  1
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 13 66  1  0
 14 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 23 76  1  0
 23 77  1  0
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 24 79  1  0
 25 80  1  0
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 30 84  1  0
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 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 37 90  1  0
 38 91  1  1
 39 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
M  CHG  2  33   1  35  -1
M  END


  Mrv1652307042106563D          

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 44 47  1  1  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  3 52  1  6  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  1  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  6 58  1  0  0  0  0
  7 59  1  1  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
 10 62  1  0  0  0  0
 11 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 14 67  1  0  0  0  0
 18 68  1  0  0  0  0
 18 69  1  0  0  0  0
 18 70  1  0  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 19 73  1  0  0  0  0
 20 74  1  1  0  0  0
 21 75  1  0  0  0  0
 23 76  1  0  0  0  0
 23 77  1  0  0  0  0
 23 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 80  1  0  0  0  0
 26 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 83  1  0  0  0  0
 30 84  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 91  1  1  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
M  CHG  2  33   1  35  -1
M  END
> <DATABASE_ID>
NP0013267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(\[N+]([O-])=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]1(O[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]11C(=O)OC1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H51N3O10/c1-22(26(5)38(45)46)16-12-10-13-17-23(2)29(40)33(6,7)31(42)36-19-15-11-14-18-27(39)24(3)20-28(47-9)35(44)25(4)30(41)37(8)34(35)21-48-32(34)43/h10-18,24-25,27-29,39-40,44H,19-21H2,1-9H3,(H,36,42)/b13-10+,15-11+,16-12+,18-14+,23-17+,26-22+/t24-,25+,27+,28+,29-,34-,35-/m1/s1

> <INCHI_KEY>
LGWNAGXYTFGNDW-MHFSSDQESA-N

> <FORMULA>
C35H51N3O10

> <MOLECULAR_WEIGHT>
673.804

> <EXACT_MASS>
673.357444854

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.54250039931046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
2.2103294796666644

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.857026550494574

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.388112813762646

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6597351897058376

> <JCHEM_POLAR_SURFACE_AREA>
188.76999999999998

> <JCHEM_REFRACTIVITY>
185.05820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99100  0  0  0  0  0  0  0  0999 V2000
   -8.0252    0.8492   -3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0220    1.1454   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    0.0498   -1.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4984   -0.4527   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -1.6358   -1.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8550   -2.8580   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -2.0297   -1.7239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7871   -2.3375   -3.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.0436   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.4797   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.6102   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -1.1088   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.2017   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.4651    1.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.7325    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -2.6256    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -2.1125    3.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6879   -3.5636    3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -1.9018    4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.1942    3.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0095    0.1444    3.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -1.2555    2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.4724    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -0.1648    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835   -0.0793    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    1.0517    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    1.1786   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    2.3283   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    2.4302   -2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    1.2518   -2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716    3.5806   -2.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2691    4.7967   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1456    3.6269   -3.6817 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.3308    3.5943   -3.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929    3.7068   -5.0260 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2512    0.6705   -0.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6291    1.0968   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    2.0311   -0.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0429    3.0668   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3873    2.3251    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030    3.4327    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1024    1.1631    1.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2501    1.0257    2.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3322    0.0750    0.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8497   -1.2778    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383   -1.4838    1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.1766    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.4231    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7074   -0.0970   -3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980    0.6340   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718    1.6494   -4.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284   -0.6774   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.8074   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    0.3424   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -1.5086   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -3.5941   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -3.3435   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -2.5816   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.9771   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -3.1500   -3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    0.0305   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -2.5664   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.4621   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.1825   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -0.4187   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    0.8439   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.3157    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -3.9154    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -3.8652    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -4.1696    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -2.7080    3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.8870    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.9463    5.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -1.4276    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.3896    4.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262   -3.2401    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273   -2.1950    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -2.8885    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856    0.7428    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6983   -0.9345    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0945    3.2256   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885    1.4637   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    0.4260   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0510    0.8573   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1673    5.0186   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286    4.6063   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550    5.6451   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2213    0.3450   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    1.9623    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    4.0843   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    2.8570   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    3.2152   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0046    0.3070    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7567    2.0264    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.8247    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033   -1.9731    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 44 36  1  0
 44 47  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  6
  4 53  1  0
  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  1
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 37 90  1  0
 38 91  1  1
 39 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
M  CHG  2  33   1  35  -1
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.025   0.849  -3.458  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.022   1.145  -2.568  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.848   0.050  -1.608  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.498  -0.453  -1.890  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.987  -1.636  -1.127  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.855  -2.858  -1.328  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.619  -2.030  -1.724  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.787  -2.337  -3.044  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.590  -1.044  -1.411  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.383  -1.480  -1.054  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.291  -0.610  -0.721  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.894  -1.109  -0.371  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.015  -0.202  -0.029  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.425  -0.465   1.323  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.911  -1.732   1.695  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.968  -2.626   0.772  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.360  -2.112   3.061  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.688  -3.564   3.108  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.212  -1.902   4.055  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.462  -1.194   3.488  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.010   0.144   3.542  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.634  -1.256   2.545  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.437  -2.472   2.309  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.977  -0.165   1.884  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.083  -0.079   0.941  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.375   1.052   0.312  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.466   1.179  -0.633  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.701   2.328  -1.220  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.800   2.430  -2.164  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.645   1.252  -2.467  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.072   3.581  -2.779  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.269   4.797  -2.530  0.00  0.00           C+0
HETATM   33  N   UNK     0      11.146   3.627  -3.682  0.00  0.00           N+1
HETATM   34  O   UNK     0      12.331   3.594  -3.245  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.993   3.707  -5.026  0.00  0.00           O-1
HETATM   36  C   UNK     0      -7.251   0.671  -0.371  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.629   1.097  -0.633  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.606   2.031  -0.043  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.043   3.067  -1.038  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.387   2.325   1.225  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.403   3.433   1.830  0.00  0.00           O+0
HETATM   42  N   UNK     0      -8.102   1.163   1.632  0.00  0.00           N+0
HETATM   43  C   UNK     0      -9.250   1.026   2.471  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.332   0.075   0.943  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.850  -1.278   1.202  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.638  -1.484   1.949  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.186  -0.177   1.804  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.189   0.423   2.272  0.00  0.00           O+0
HETATM   49  H   UNK     0      -7.707  -0.097  -3.983  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.998   0.634  -2.985  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.072   1.649  -4.204  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.628  -0.677  -1.931  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.476  -0.807  -2.975  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.709   0.342  -1.909  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.785  -1.509  -0.077  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.382  -3.594  -1.980  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.986  -3.344  -0.341  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.884  -2.582  -1.654  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.370  -2.977  -1.161  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.239  -3.150  -3.283  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.725   0.031  -1.444  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.208  -2.566  -1.009  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.402   0.462  -0.747  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.016  -2.183  -0.345  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.849  -0.419  -0.758  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.696   0.844  -0.187  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.341   0.316   2.002  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.213  -3.915   2.208  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.257  -3.865   4.005  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.725  -4.170   3.127  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.485  -2.708   3.969  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.792  -0.887   3.891  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.668  -1.946   5.064  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.848  -1.428   4.499  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.744   0.390   4.453  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.326  -3.240   3.077  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.527  -2.195   2.303  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.163  -2.889   1.315  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.386   0.743   2.058  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.698  -0.935   0.727  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.737   1.901   0.547  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.085   0.334  -0.854  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.095   3.226  -1.027  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.389   1.464  -3.235  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.998   0.426  -2.881  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.051   0.857  -1.521  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.167   5.019  -1.449  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.229   4.606  -2.893  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.655   5.645  -3.105  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.221   0.345  -0.328  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.538   1.962   0.128  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.139   4.084  -0.544  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.080   2.857  -1.391  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.308   3.215  -1.831  0.00  0.00           H+0
HETATM   95  H   UNK     0     -10.005   0.307   2.122  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.757   2.026   2.508  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.923   0.825   3.519  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.003  -1.973   0.369  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.695  -1.236   1.939  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6    7   55                                             
CONECT    6    5   56   57   58                                             
CONECT    7    5    8    9   59                                             
CONECT    8    7   60                                                       
CONECT    9    7   10   61                                                  
CONECT   10    9   11   62                                                  
CONECT   11   10   12   63                                                  
CONECT   12   11   13   64                                                  
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   67                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   20                                             
CONECT   18   17   68   69   70                                             
CONECT   19   17   71   72   73                                             
CONECT   20   17   21   22   74                                             
CONECT   21   20   75                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   76   77   78                                             
CONECT   24   22   25   79                                                  
CONECT   25   24   26   80                                                  
CONECT   26   25   27   81                                                  
CONECT   27   26   28   82                                                  
CONECT   28   27   29   83                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   84   85   86                                             
CONECT   31   29   32   33                                                  
CONECT   32   31   87   88   89                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    3   37   38   44                                             
CONECT   37   36   90                                                       
CONECT   38   36   39   40   91                                             
CONECT   39   38   92   93   94                                             
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42   95   96   97                                             
CONECT   44   42   45   36   47                                             
CONECT   45   44   46   98   99                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   44                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   23                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  200    0
END

RDKit          3D

99100  0  0  0  0  0  0  0  0999 V2000
   -8.0252    0.8492   -3.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0220    1.1454   -2.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    0.0498   -1.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4984   -0.4527   -1.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9865   -1.6358   -1.1265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8550   -2.8580   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -2.0297   -1.7239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7871   -2.3375   -3.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.0436   -1.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -1.4797   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -0.6102   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -1.1088   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153   -0.2017   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.4651    1.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113   -1.7325    1.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -2.6256    0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600   -2.1125    3.0613 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6879   -3.5636    3.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121   -1.9018    4.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4621   -1.1942    3.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0095    0.1444    3.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343   -1.2555    2.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.4724    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9772   -0.1648    1.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835   -0.0793    0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752    1.0517    0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    1.1786   -0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7008    2.3283   -1.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8003    2.4302   -2.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    1.2518   -2.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716    3.5806   -2.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2691    4.7967   -2.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1456    3.6269   -3.6817 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.3308    3.5943   -3.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9929    3.7068   -5.0260 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.2512    0.6705   -0.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6291    1.0968   -0.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6062    2.0311   -0.0426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0429    3.0668   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3873    2.3251    1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4030    3.4327    1.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1024    1.1631    1.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2501    1.0257    2.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3322    0.0750    0.9429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8497   -1.2778    1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6383   -1.4838    1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.1766    1.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1889    0.4231    2.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7074   -0.0970   -3.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980    0.6340   -2.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0718    1.6494   -4.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284   -0.6774   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4759   -0.8074   -2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    0.3424   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -1.5086   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -3.5941   -1.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863   -3.3435   -0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8841   -2.5816   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.9771   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2392   -3.1500   -3.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252    0.0305   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -2.5664   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    0.4621   -0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.1825   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489   -0.4187   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    0.8439   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    0.3157    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -3.9154    2.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -3.8652    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246   -4.1696    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851   -2.7080    3.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -0.8870    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -1.9463    5.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   -1.4276    4.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.3896    4.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3262   -3.2401    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5273   -2.1950    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -2.8885    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856    0.7428    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6983   -0.9345    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7374    1.9006    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    0.3335   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    3.2256   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3885    1.4637   -3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    0.4260   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0510    0.8573   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1673    5.0186   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286    4.6063   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550    5.6451   -3.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2213    0.3450   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5378    1.9623    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1393    4.0843   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0800    2.8570   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3084    3.2152   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0046    0.3070    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7567    2.0264    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9227    0.8247    3.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0033   -1.9731    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6948   -1.2359    1.9386 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  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  6
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 44 36  1  0
 44 47  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 52  1  6
  4 53  1  0
  4 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  1
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  1
 21 75  1  0
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 30 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 37 90  1  0
 38 91  1  1
 39 92  1  0
 39 93  1  0
 39 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
M  CHG  2  33   1  35  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,4E,6E,8E,10E)-3-Hydroxy-N-[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]-2,2,4,10-tetramethyl-11-nitrododeca-4,6,8,10-tetraenimidate	Generator

Chemical Formula

C₃₅H₅₁N₃O₁₀

Average Mass

673.8040 Da

Monoisotopic Mass

673.35744 Da

IUPAC Name

{[(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-yl]nitro}-lambda1-oxidanyl

Traditional Name

[(2E,4E,6E,8E,10R)-10-hydroxy-11-{[(2E,4E,6R,7R,9S)-6-hydroxy-9-[(4S,7R,8S)-8-hydroxy-5,7-dimethyl-1,6-dioxo-2-oxa-5-azaspiro[3.4]octan-8-yl]-9-methoxy-7-methylnona-2,4-dien-1-yl]carbamoyl}-3,9,11,11-tetramethylundeca-2,4,6,8-tetraen-2-ylnitro]-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

CO[C@@H](C[C@@H](C)[C@@H](O)\C=C\C=C\CNC(=O)C(C)(C)[C@H](O)C(\C)=C\C=C\C=C\C(\C)=C(/C)[N+]([O-])=O)[C@]1(O)[C@@H](C)C(=O)N(C)[C@@]11COC1=O

InChI Identifier

InChI=1S/C35H51N3O10/c1-22(26(5)38(45)46)16-12-10-13-17-23(2)29(40)33(6,7)31(42)36-19-15-11-14-18-27(39)24(3)20-28(47-9)35(44)25(4)30(41)37(8)34(35)21-48-32(34)43/h10-18,24-25,27-29,39-40,44H,19-21H2,1-9H3,(H,36,42)/b13-10+,15-11+,16-12+,18-14+,23-17+,26-22+/t24-,25+,27+,28+,29-,34-,35-/m1/s1

InChI Key

LGWNAGXYTFGNDW-MHFSSDQESA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	NPAtlas	25211234

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.8	ALOGPS
logP	2.21	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.39	ChemAxon
pKa (Strongest Basic)	-0.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	188.77 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	185.06 m³·mol⁻¹	ChemAxon
Polarizability	73.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010851

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981605

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118715170

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ko K, Lee SH, Kim SH, Kim EH, Oh KB, Shin J, Oh DC: Lajollamycins, nitro group-bearing spiro-beta-lactone-gamma-lactams obtained from a marine-derived Streptomyces sp. J Nat Prod. 2014 Sep 26;77(9):2099-104. doi: 10.1021/np500500t. Epub 2014 Sep 11. [PubMed:25211234 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for Lajollamycin B (NP0013267)

MOL for NP0013267 (Lajollamycin B)

3D MOL for NP0013267 (Lajollamycin B)

3D SDF for NP0013267 (Lajollamycin B)

3D-SDF for NP0013267 (Lajollamycin B)

PDB for NP0013267 (Lajollamycin B)

3D PDB for NP0013267 (Lajollamycin B)

SMILES for NP0013267 (Lajollamycin B)

INCHI for NP0013267 (Lajollamycin B)

Structure for NP0013267 (Lajollamycin B)

3D Structure for NP0013267 (Lajollamycin B)