NP-MRD: Showing NP-Card for 3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid (NP0240777)

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Record Information

Version

2.0

Created at

2022-09-07 00:41:01 UTC

Updated at

2022-09-07 00:41:01 UTC

NP-MRD ID

NP0240777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid

Description

Oasomycin D belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid is found in Streptomyces hiroshimensis. Based on a literature review very few articles have been published on Oasomycin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072202412D          

 73 73  0  0  0  0            999 V2000
    7.5277    5.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4103    6.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7933    6.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3520    5.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    5.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351    4.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594    4.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4694    4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6768    3.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011    3.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    2.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    1.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1772    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5602    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189   -0.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2946   -0.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4436   -2.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   -3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853   -3.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -3.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440   -4.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1197   -4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271   -5.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8858   -5.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -5.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2688   -6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931   -6.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8275   -7.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032   -7.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6201   -6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958   -6.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -7.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -5.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   -5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784   -5.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6468   -4.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7367   -3.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5294   -2.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9707   -2.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950   -2.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -0.8532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873    0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9116    0.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1455    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0281    3.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4378    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    5.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    6.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    4.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    7.0499    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
  2 72  1  0  0  0  0
 72 73  2  0  0  0  0
M  END

     RDKit          3D

169169  0  0  0  0  0  0  0  0999 V2000
    9.7409    0.9204   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    0.5821   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4749    1.4464   -0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0294    1.2583   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    2.5431   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    3.7130    0.1977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5802    4.5737   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    4.5182    0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5621    5.2248    1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163    5.4633    0.1724 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6534    6.8524    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    5.5742    0.8040 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3748    6.4859    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    7.6968    0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    8.2531    0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1420    6.5376    1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078    5.6937   -0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    5.1346   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9878    5.6334   -1.3501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1802    7.0517   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7628    6.6336    0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7995    4.5892    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7528   -6.9801   -1.5100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -7.5701   -0.0053 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0642   -2.2434    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8906   -1.4482   -1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2401    0.2790   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    1.9737   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2353    0.8125   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072202412D          

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    5.4378    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    5.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    5.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    6.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    4.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8791    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    6.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374    7.0499    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
  2 72  1  0  0  0  0
 72 73  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0240777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC\C=C(C)\C(=O)OC(CCC(O)=O)C(C)C(O)C\C=C\C(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)CC(O)C(O)\C=C(C)\C(O)C(C)\C=C\C(O)C(C)\C=C\CCC(O)C(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C55H96O18/c1-30-14-10-11-18-45(62)36(7)53(70)31(2)15-12-16-33(4)55(72)73-50(22-23-51(67)68)35(6)44(61)19-13-17-39(56)25-40(57)27-46(63)37(8)54(71)38(9)47(64)28-41(58)26-42(59)29-49(66)48(65)24-34(5)52(69)32(3)20-21-43(30)60/h10,13-14,16-17,20-21,24,30-32,35-50,52-54,56-66,69-71H,11-12,15,18-19,22-23,25-29H2,1-9H3,(H,67,68)/b14-10+,17-13+,21-20+,33-16+,34-24+

> <INCHI_KEY>
HMBONLCSWKICAG-OBAHUCKGSA-N

> <FORMULA>
C55H96O18

> <MOLECULAR_WEIGHT>
1045.355

> <EXACT_MASS>
1044.659666251

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
117.65956676115812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid

> <JCHEM_LOGP>
0.8519875620000019

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.429165332472877

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.411851409333628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888892423243478

> <JCHEM_POLAR_SURFACE_AREA>
346.82000000000005

> <JCHEM_REFRACTIVITY>
282.29209999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      14.052  10.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  11.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.161  13.034   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.699  12.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.414  11.607   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.590  10.306   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.309   9.453   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.305   8.942   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      17.844   8.880   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.482   7.641   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.943   7.704   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.197   6.277   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.735   6.214   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.373   4.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.088   3.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.264   2.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.979   0.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.155  -0.354   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.617  -0.291   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.870  -1.718   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.409  -1.781   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.046  -3.019   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.761  -4.383   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.938  -5.685   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.399  -5.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.653  -7.048   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.191  -7.111   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.829  -8.350   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.290  -8.287   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.544  -9.714   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.720 -11.015   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.181 -10.952   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      15.435 -12.379   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.974 -12.442   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      14.611 -13.680   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.073 -13.617   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.249 -14.918   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.358 -12.253   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.819 -12.190   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.995 -13.491   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.104 -10.826   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.928  -9.525   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      12.466  -9.588   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.213  -8.161   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.674  -8.098   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.036  -6.860   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.575  -6.923   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.322  -5.496   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.783  -5.433   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.145  -4.195   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.684  -4.258   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.430  -2.831   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.254  -1.530   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.793  -1.593   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.539  -0.166   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.363   1.135   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.902   1.073   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      10.648   2.499   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.472   3.801   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.757   5.164   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.580   6.466   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.119   6.403   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      10.866   7.830   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.327   7.892   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.689   9.131   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      10.151   9.194   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.436  10.558   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.897  10.620   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       7.182  11.984   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       7.073   9.319   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.974  10.495   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      11.798  11.796   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      11.083  13.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   72                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   65   72                                                       
CONECT   72   71    2   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₆O₁₈

Average Mass

1045.3550 Da

Monoisotopic Mass

1044.65967 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CC\C=C(C)\C(=O)OC(CCC(O)=O)C(C)C(O)C\C=C\C(O)CC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)CC(O)C(O)\C=C(C)\C(O)C(C)\C=C\C(O)C(C)\C=C\CCC(O)C(C)C1O

InChI Identifier

InChI=1S/C55H96O18/c1-30-14-10-11-18-45(62)36(7)53(70)31(2)15-12-16-33(4)55(72)73-50(22-23-51(67)68)35(6)44(61)19-13-17-39(56)25-40(57)27-46(63)37(8)54(71)38(9)47(64)28-41(58)26-42(59)29-49(66)48(65)24-34(5)52(69)32(3)20-21-43(30)60/h10,13-14,16-17,20-21,24,30-32,35-50,52-54,56-66,69-71H,11-12,15,18-19,22-23,25-29H2,1-9H3,(H,67,68)/b14-10+,17-13+,21-20+,33-16+,34-24+

InChI Key

HMBONLCSWKICAG-OBAHUCKGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 hiroshimensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10268396

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21635183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid (NP0240777)

MOL for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

3D MOL for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

3D SDF for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

3D-SDF for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

PDB for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

3D PDB for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

SMILES for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

INCHI for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

Structure for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)

3D Structure for NP0240777 (3-[(6e,24e,28e,32e,42e)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid)