NP-MRD: Showing NP-Card for Gulmirecin A (NP0013357)

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Record Information

Version

1.0

Created at

2021-01-05 22:44:36 UTC

Updated at

2021-07-15 17:14:15 UTC

NP-MRD ID

NP0013357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gulmirecin A

Provided By

NPAtlas

Description

Gulmirecin A is found in Pyxidicoccus. It was first documented in 2014 (PMID: 25287056).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106563D          

 80 81  0  0  0  0            999 V2000
    5.9339   -0.7760   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5604   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    1.2471   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.6199   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.8612    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1588    0.9002    0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9762    0.5682   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.3406   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.0064   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.4087   -0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3597    1.1654    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.2651    0.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5451    3.4734    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0423   -0.6691   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -1.4742   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906   -2.8538   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -2.0863    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 19 12  1  0  0  0  0
  1 39  1  0  0  0  0
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  4 43  1  0  0  0  0
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M  END

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
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    5.4218    0.5604   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1588    0.9002    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.5682   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3597    1.1654    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3015   -3.5049    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -3.5925    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -2.1123    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -3.2944    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.9002   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.6220   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -3.0661    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38  5  1  0
 19 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  6
 12 54  1  6
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 19 61  1  1
 20 62  1  0
 21 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  1
 33 76  1  0
 34 77  1  1
 35 78  1  0
 35 79  1  0
 35 80  1  0
M  END


  Mrv1652307042106563D          

 80 81  0  0  0  0            999 V2000
    5.9339   -0.7760   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5604   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    1.2471   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.6199   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.8612    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1588    0.9002    0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9762    0.5682   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.3406   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.0064   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.4087   -0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3597    1.1654    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.2651    0.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5451    3.4734    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    4.3977    1.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3475    4.8833    0.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6156    5.4849   -1.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    3.6545    2.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4308    4.2262    2.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    2.2456    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5399    2.1127    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -0.9668   -0.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4446   -0.9030   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -1.5589   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -2.2084   -2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.5206   -1.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1833   -2.8246   -0.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6712   -2.9863    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -3.9788   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6195    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -1.4237    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -2.4991    0.6674 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4929   -2.5678    1.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0227   -1.6864    2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -2.4472    1.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3438   -2.7358    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.1659    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -1.1259    3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.2450    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -0.8304   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -1.5802   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282   -0.9837    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    1.0392   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    2.9190   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    3.2953   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    2.5446   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    1.7592    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.2691    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.9543    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.5146   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -0.2928   -3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.8918   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.8641   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.9095   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.2528   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    5.2231    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    3.9985   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    5.5790    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    5.3293   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    3.6757    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    4.7548    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    1.4748    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    1.5832    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.5928   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -0.6691   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -1.4742   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906   -2.8538   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -2.0863    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -3.0175    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954   -3.8705    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -4.3297   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -3.6508   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -4.8185   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.1423   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -3.5049    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -3.5925    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -2.1123    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -3.2944    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.9002   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.6220   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -3.0661    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38  5  1  0  0  0  0
 19 12  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  2 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  6  0  0  0
 12 54  1  6  0  0  0
 14 55  1  1  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 59  1  1  0  0  0
 18 60  1  0  0  0  0
 19 61  1  1  0  0  0
 20 62  1  0  0  0  0
 21 63  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  1  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  1  0  0  0
 33 76  1  0  0  0  0
 34 77  1  1  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])\C(=C([H])/C([H])([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)[C@@]2([H])OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O11/c1-7-14(4)19-9-8-15(5)24(38-27-23(33)22(32)20(12-28)36-27)25(37-21(31)10-13(2)3)18(30)11-17(29)16(6)26(34)35-19/h7-8,13,16-17,19-20,22-25,27-29,32-33H,9-12H2,1-6H3/b14-7-,15-8-/t16-,17+,19-,20+,22-,23-,24+,25-,27+/m1/s1

> <INCHI_KEY>
BJWRCLLKJSLIRN-QEJIEUBGSA-N

> <FORMULA>
C27H42O11

> <MOLECULAR_WEIGHT>
542.622

> <EXACT_MASS>
542.272712172

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.985940256620566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4Z,6S,7S,10S,11R)-2-[(2Z)-but-2-en-2-yl]-6-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.7955359286666654

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.600109539781023

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.267426325602488

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811436141522654

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
135.358

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4Z,6S,7S,10S,11R)-2-[(2Z)-but-2-en-2-yl]-6-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 81  0  0  0  0  0  0  0  0999 V2000
    5.9339   -0.7760   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5604   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    1.2471   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.6199   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.8612    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1588    0.9002    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.5682   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.3406   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.0064   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.4087   -0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3597    1.1654    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.2651    0.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5451    3.4734    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    4.3977    1.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3475    4.8833    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    5.4849   -1.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    3.6545    2.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4308    4.2262    2.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2313    2.2456    1.5438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5399    2.1127    1.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385   -0.9668   -0.4477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4446   -0.9030   -0.4217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006   -1.5589   -1.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781   -2.2084   -2.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.5206   -1.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -2.8246   -0.8167 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6712   -2.9863    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080   -3.9788   -1.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883   -1.6195    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -1.4237    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070   -2.4991    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -2.5678    1.9437 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0227   -1.6864    2.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -2.4472    1.7385 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3438   -2.7358    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5354   -1.1659    2.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -1.1259    3.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.2450    1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -0.8304   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -1.5802   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282   -0.9837    0.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    1.0392   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    2.9190   -0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    3.2953   -0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349    2.5446   -2.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    1.7592    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    0.2691    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.9543    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.5146   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -0.2928   -3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728    0.8918   -3.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -0.8641   -3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.9095   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.2528   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    5.2231    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    3.9985   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    5.5790    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    5.3293   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    3.6757    3.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    4.7548    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    1.4748    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4456    1.5832    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7545   -1.5928   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -0.6691   -0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -1.4742   -2.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2906   -2.8538   -0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -2.0863    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -3.0175    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0954   -3.8705    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -4.3297   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961   -3.6508   -2.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -4.8185   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -2.1423   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -3.5049    0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -3.5925    2.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3940   -2.1123    3.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -3.2944    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.9002   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.6220   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251   -3.0661    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38  5  1  0
 19 12  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  4 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  6
 12 54  1  6
 14 55  1  1
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  1
 18 60  1  0
 19 61  1  1
 20 62  1  0
 21 63  1  6
 25 64  1  0
 25 65  1  0
 26 66  1  1
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  1
 33 76  1  0
 34 77  1  1
 35 78  1  0
 35 79  1  0
 35 80  1  0
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       5.934  -0.776  -0.660  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.422   0.560  -0.993  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.481   1.247  -0.418  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.176   2.620  -1.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.655   0.861   0.763  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.159   0.900   0.386  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.976   0.568  -1.024  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.785   0.341  -1.518  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.663   0.006  -2.964  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.422   0.409  -0.681  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.360   1.165   0.443  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.202   2.265   0.463  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.545   3.473   0.507  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.402   4.398   1.084  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.348   4.883   0.022  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.616   5.485  -1.021  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.178   3.655   2.135  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.431   4.226   2.248  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.231   2.246   1.544  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.540   2.113   1.031  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.038  -0.967  -0.448  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.445  -0.903  -0.422  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.201  -1.559  -1.372  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.578  -2.208  -2.250  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.689  -1.521  -1.387  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.183  -2.825  -0.817  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.671  -2.986   0.608  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.608  -3.979  -1.614  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.488  -1.619   0.772  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.025  -1.424   1.837  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.707  -2.499   0.667  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.493  -2.568   1.944  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.023  -1.686   2.926  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.988  -2.447   1.738  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.344  -2.736   0.321  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.535  -1.166   2.266  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.430  -1.126   3.547  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.046  -0.245   1.452  0.00  0.00           O+0
HETATM   39  H   UNK     0       7.029  -0.830  -0.958  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.467  -1.580  -1.265  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.928  -0.984   0.416  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.921   1.039  -1.868  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.133   2.919  -0.769  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.931   3.295  -0.551  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.335   2.545  -2.093  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.779   1.759   1.458  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.673   0.269   1.121  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.778   1.954   0.551  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.885   0.515  -1.668  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.373  -0.293  -3.237  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.973   0.892  -3.572  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.308  -0.864  -3.227  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.200   0.910  -1.351  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.761   2.253  -0.519  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.858   5.223   1.567  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.877   3.999  -0.389  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.116   5.579   0.417  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.060   5.329  -1.889  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.633   3.676   3.091  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.487   4.755   3.075  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.074   1.475   2.317  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.446   1.583   0.193  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.755  -1.593  -1.313  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.042  -0.669  -0.778  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.041  -1.474  -2.442  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.291  -2.854  -0.757  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.935  -2.086   1.233  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.561  -3.018   0.599  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.095  -3.870   1.095  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.643  -4.330  -1.174  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.396  -3.651  -2.661  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.309  -4.819  -1.590  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.279  -2.142  -0.203  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.302  -3.505   0.349  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.276  -3.592   2.370  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.394  -2.112   3.561  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.468  -3.294   2.332  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.283  -1.900  -0.369  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.773  -3.622  -0.010  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.425  -3.066   0.307  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3   42                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   43   44   45                                             
CONECT    5    3    6   38   46                                             
CONECT    6    5    7   47   48                                             
CONECT    7    6    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   50   51   52                                             
CONECT   10    8   11   21   53                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   19   54                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   17   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   58                                                       
CONECT   17   14   18   19   59                                             
CONECT   18   17   60                                                       
CONECT   19   17   20   12   61                                             
CONECT   20   19   62                                                       
CONECT   21   10   22   29   63                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   64   65                                             
CONECT   26   25   27   28   66                                             
CONECT   27   26   67   68   69                                             
CONECT   28   26   70   71   72                                             
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   73   74                                             
CONECT   32   31   33   34   75                                             
CONECT   33   32   76                                                       
CONECT   34   32   35   36   77                                             
CONECT   35   34   78   79   80                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    5                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  162    0
END

RDKit          3D

80 81  0  0  0  0  0  0  0  0999 V2000
    5.9339   -0.7760   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5604   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    1.2471   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    2.6199   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.8612    0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1588    0.9002    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.5682   -1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    0.3406   -1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.0064   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    0.4087   -0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3597    1.1654    0.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.2651    0.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5451    3.4734    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    4.3977    1.0836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3475    4.8833    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    5.4849   -1.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₁₁

Average Mass

542.6220 Da

Monoisotopic Mass

542.27271 Da

IUPAC Name

(2R,4Z,6S,7S,10S,11R)-2-[(2Z)-but-2-en-2-yl]-6-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate

Traditional Name

(2R,4Z,6S,7S,10S,11R)-2-[(2Z)-but-2-en-2-yl]-6-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-10-hydroxy-5,11-dimethyl-8,12-dioxo-1-oxacyclododec-4-en-7-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C1C\C=C(C)/C(OC2OC(CO)C(O)C2O)C(OC(=O)CC(C)C)C(=O)CC(O)C(C)C(=O)O1

InChI Identifier

InChI=1S/C27H42O11/c1-7-14(4)19-9-8-15(5)24(38-27-23(33)22(32)20(12-28)36-27)25(37-21(31)10-13(2)3)18(30)11-17(29)16(6)26(34)35-19/h7-8,13,16-17,19-20,22-25,27-29,32-33H,9-12H2,1-6H3/b14-7?,15-8-

InChI Key

BJWRCLLKJSLIRN-QEJIEUBGSA-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
Pyxidicoccus	NPAtlas	25287056

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	1.24	ALOGPS
logP	1.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.36 m³·mol⁻¹	ChemAxon
Polarizability	55.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Schieferdecker S, Konig S, Weigel C, Dahse HM, Werz O, Nett M: Structure and biosynthetic assembly of gulmirecins, macrolide antibiotics from the predatory bacterium Pyxidicoccus fallax. Chemistry. 2014 Nov 24;20(48):15933-40. doi: 10.1002/chem.201404291. Epub 2014 Oct 6. [PubMed:25287056 ]

Showing NP-Card for Gulmirecin A (NP0013357)

MOL for NP0013357 (Gulmirecin A)

3D MOL for NP0013357 (Gulmirecin A)

3D SDF for NP0013357 (Gulmirecin A)

3D-SDF for NP0013357 (Gulmirecin A)

PDB for NP0013357 (Gulmirecin A)

3D PDB for NP0013357 (Gulmirecin A)

SMILES for NP0013357 (Gulmirecin A)

INCHI for NP0013357 (Gulmirecin A)

Structure for NP0013357 (Gulmirecin A)

3D Structure for NP0013357 (Gulmirecin A)