NP-MRD: Showing NP-Card for halstoctacosanolide C methyl acetal (NP0029577)

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Record Information

Version

2.0

Created at

2021-06-19 21:10:22 UTC

Updated at

2021-06-29 23:57:01 UTC

NP-MRD ID

NP0029577

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halstoctacosanolide C methyl acetal

Provided By

JEOL Database JEOL Logo

Description

halstoctacosanolide C methyl acetal is found in Stereptomtces halstedii HC34. halstoctacosanolide C methyl acetal was first documented in 2006 (Tohyama, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123103D          

139140  0  0  0  0            999 V2000
    0.0573    8.1439   -3.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    7.1541   -2.7252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6913    7.2159   -2.2477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9875    8.5693   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    6.2909   -1.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4796    6.5067   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    4.7843   -1.2778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3500    4.5592   -1.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    4.2127   -2.5700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3194    2.6744   -2.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9596    2.2625   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    2.1550   -3.9473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9417    0.6529   -3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9958   -0.1309   -3.6893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3425    0.3844   -3.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -1.6421   -3.7882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0994   -2.4111   -2.4649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0466   -3.9187   -2.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -2.0001   -1.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4977   -2.6480    0.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4441   -1.6907    1.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3119   -0.5894    0.9099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -1.1868    1.6055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0714   -2.3350    1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1064   -0.2996    2.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432    0.9885    2.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    1.8211    1.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675    2.8886    1.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    3.4419    3.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7003    3.3358    3.2979 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4323    3.8886    2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738    1.9288    3.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    1.7127    4.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088    0.8046    2.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1293   -0.2321    2.7419 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4684    0.3497    2.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5267   -0.7425    2.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0442   -1.9382    1.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0364   -1.5540   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6603   -2.4379    1.8962 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8809   -2.9416    3.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -3.4419    3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -3.5337    0.9742 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8355   -4.8061    0.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -6.0760    0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -7.2407    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -6.4635    0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -6.3009    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583   -6.8388    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -5.6285   -1.3137 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1122   -6.6257   -2.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -4.5020   -1.5904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7156   -3.4883   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   -2.2089   -2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -1.2786   -3.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192   -1.5766   -1.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8758   -0.3739   -1.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -2.4828   -1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.3302    1.8992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    8.0295   -4.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0703    9.1783   -3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    7.9711   -4.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    6.1530   -3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    7.3769   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537    6.9794   -3.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    8.8159   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    6.6126   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861    6.3142   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    7.5337   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    5.8452    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1683    4.2305   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    3.6586   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107    4.5341   -2.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    4.5933   -3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080    2.2751   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    1.2948   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    2.4680   -4.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348    2.6039   -4.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106    0.1781   -4.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4259    1.4724   -3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1280   -0.0300   -3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5492    0.0953   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8881   -1.9177   -4.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6012   -1.9845   -4.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1163   -2.1856   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8084   -4.1885   -3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -4.5150   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731   -4.2170   -3.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1078   -0.9102   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980   -3.5436    0.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -2.9775   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8897   -2.2111    2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    0.0592    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -0.6188    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -1.9550    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -2.9896    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8851   -2.9471    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -0.7938    3.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063    1.4483    3.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    1.5547    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.4229    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    2.9793    4.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097    4.5030    3.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    3.9641    4.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    4.9410    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    3.3436    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168    3.8249    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    1.1935    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.3147    2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2120   -0.5902    3.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028    1.1375    2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601    0.8111    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -1.0833    3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -0.3321    1.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918   -2.7300    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -1.0746   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -0.8657   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300   -2.4384   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882   -2.7470    3.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444   -4.4191    3.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123103D          

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M  END
> <DATABASE_ID>
NP0029577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@]2(OC([H])([H])[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H80O10/c1-12-42(51)39(10)46(55)28-40(50)21-18-31(2)27-37(8)47-30-45(54)34(5)17-15-13-14-16-33(4)44(53)29-41-22-20-38(9)49(57-11,59-41)25-24-32(3)26-36(7)43(52)23-19-35(6)48(56)58-47/h13-15,17-19,24,26,33-34,37-43,45-47,50-52,54-55H,12,16,20-23,25,27-30H2,1-11H3/b14-13-,17-15-,31-18+,32-24-,35-19-,36-26-/t33-,34+,37+,38-,39+,40+,41-,42-,43-,45-,46+,47+,49-/m0/s1

> <INCHI_KEY>
ZKFVQRGQCSQKPD-IYQSMFIPSA-N

> <FORMULA>
C49H80O10

> <MOLECULAR_WEIGHT>
829.169

> <EXACT_MASS>
828.575148776

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
95.30323615269614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3Z,5Z,7S,9Z,13R,15S,16R,17Z,19Z,22S,25S,28S)-7,15-dihydroxy-1-methoxy-4,6,10,16,22,28-hexamethyl-13-[(2R,4E,7R,9R,10R,11S)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
7.903105154000002

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.752299738618952

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.286132839887127

> <JCHEM_PKA_STRONGEST_BASIC>
-1.343387323695112

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
242.1321000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3Z,5Z,7S,9Z,13R,15S,16R,17Z,19Z,22S,25S,28S)-7,15-dihydroxy-1-methoxy-4,6,10,16,22,28-hexamethyl-13-[(2R,4E,7R,9R,10R,11S)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       0.057   8.144  -3.848  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.233   7.154  -2.725  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.691   7.216  -2.248  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.988   8.569  -1.876  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.024   6.291  -1.048  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.480   6.507  -0.598  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.762   4.784  -1.278  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.350   4.559  -1.255  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.370   4.213  -2.570  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.319   2.674  -2.605  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.960   2.263  -2.420  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.860   2.155  -3.947  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.942   0.653  -3.990  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.996  -0.131  -3.689  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.343   0.384  -3.256  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.869  -1.642  -3.788  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.099  -2.411  -2.465  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.047  -3.919  -2.765  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.104  -2.000  -1.339  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.498  -2.648   0.010  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.444  -1.691   1.214  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.312  -0.589   0.910  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.034  -1.187   1.605  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.071  -2.335   1.918  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.106  -0.300   2.839  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.743   0.989   2.946  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.271   1.821   1.866  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.468   2.889   1.992  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.167   3.442   3.239  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.700   3.336   3.298  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.432   3.889   2.078  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.174   1.929   3.661  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.647   1.713   4.781  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.009   0.805   2.658  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.129  -0.232   2.742  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.468   0.350   2.287  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.527  -0.743   2.213  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.044  -1.938   1.371  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.036  -1.554  -0.116  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.660  -2.438   1.896  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.881  -2.942   3.227  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.730  -3.442   3.891  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.029  -3.534   0.974  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.836  -4.806   0.828  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.387  -6.076   0.844  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.339  -7.241   0.758  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.993  -6.463   0.960  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.028  -6.301   0.031  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.358  -6.839   0.293  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.238  -5.628  -1.314  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.112  -6.626  -2.330  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.218  -4.502  -1.590  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.716  -3.488  -2.592  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.309  -2.209  -2.726  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.975  -1.279  -3.701  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.819  -1.577  -1.976  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.876  -0.374  -1.759  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.791  -2.483  -1.714  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.739  -1.330   1.899  0.00  0.00           O+0
HETATM   60  H   UNK     0       1.091   8.030  -4.191  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.070   9.178  -3.515  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.605   7.971  -4.702  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.010   6.153  -3.092  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.441   7.377  -1.890  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.354   6.979  -3.088  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.367   8.816  -1.168  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.391   6.613  -0.208  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.186   6.314  -1.412  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.639   7.534  -0.253  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.733   5.845   0.237  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.168   4.231  -0.423  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.215   3.659  -1.630  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.411   4.534  -2.680  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.803   4.593  -3.428  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.908   2.275  -1.770  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.985   1.295  -2.229  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.192   2.468  -4.760  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.835   2.604  -4.165  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.011   0.178  -4.297  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.426   1.472  -3.306  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.128  -0.030  -3.897  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.549   0.095  -2.221  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.888  -1.918  -4.198  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.601  -1.984  -4.532  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.116  -2.186  -2.118  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.808  -4.189  -3.505  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.239  -4.515  -1.868  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.073  -4.217  -3.168  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.108  -0.910  -1.242  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.898  -3.544   0.205  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.543  -2.978  -0.052  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.890  -2.211   2.072  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.229   0.059   1.632  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.621  -0.619   0.769  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.101  -1.955   2.256  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.467  -2.990   2.703  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.885  -2.947   1.036  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.449  -0.794   3.749  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.806   1.448   3.931  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.590   1.555   0.859  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.217   3.423   1.076  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.253   2.979   4.138  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.110   4.503   3.294  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.013   3.964   4.145  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.174   4.941   1.919  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.198   3.344   1.159  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.517   3.825   2.221  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.948   1.194   1.638  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.053   0.315   2.866  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.212  -0.590   3.775  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.803   1.137   2.971  0.00  0.00           H+0
HETATM  112  H   UNK     0       4.360   0.811   1.298  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.761  -1.083   3.229  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.458  -0.332   1.804  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.792  -2.730   1.508  0.00  0.00           H+0
HETATM  116  H   UNK     0       5.980  -1.075  -0.400  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.221  -0.866  -0.359  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.930  -2.438  -0.752  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.888  -2.747   3.829  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.444  -4.419   3.495  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.984  -3.576   4.947  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.021  -3.761   1.342  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.862  -3.110  -0.023  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.907  -4.658   0.711  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.382  -6.916   0.677  0.00  0.00           H+0
HETATM  126  H   UNK     0       4.260  -7.870   1.651  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.117  -7.855  -0.122  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.762  -6.999   1.882  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.662  -7.525  -0.504  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.086  -6.023   0.349  0.00  0.00           H+0
HETATM  131  H   UNK     0      -0.415  -7.392   1.237  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.251  -5.228  -1.404  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.722  -7.342  -2.081  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.008  -3.982  -0.652  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.712  -4.938  -1.977  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.510  -3.846  -3.247  0.00  0.00           H+0
HETATM  137  H   UNK     0       1.769  -1.775  -4.268  0.00  0.00           H+0
HETATM  138  H   UNK     0       1.427  -0.430  -3.176  0.00  0.00           H+0
HETATM  139  H   UNK     0       0.247  -0.895  -4.423  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    3    1   63   64                                             
CONECT    3    5    2    4   65                                             
CONECT    4    3   66                                                       
CONECT    5    7    3    6   67                                             
CONECT    6    5   68   69   70                                             
CONECT    7    9    5    8   71                                             
CONECT    8    7   72                                                       
CONECT    9    7   10   73   74                                             
CONECT   10   11   12    9   75                                             
CONECT   11   10   76                                                       
CONECT   12   13   10   77   78                                             
CONECT   13   14   12   79                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14   80   81   82                                             
CONECT   16   17   14   83   84                                             
CONECT   17   19   16   18   85                                             
CONECT   18   17   86   87   88                                             
CONECT   19   58   20   17   89                                             
CONECT   20   19   21   90   91                                             
CONECT   21   20   22   23   92                                             
CONECT   22   21   93                                                       
CONECT   23   21   24   25   94                                             
CONECT   24   23   95   96   97                                             
CONECT   25   23   26   98                                                  
CONECT   26   25   27   99                                                  
CONECT   27   26   28  100                                                  
CONECT   28   27   29  101                                                  
CONECT   29   28   30  102  103                                             
CONECT   30   29   32   31  104                                             
CONECT   31   30  105  106  107                                             
CONECT   32   30   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35  108  109                                             
CONECT   35   36   34   59  110                                             
CONECT   36   37   35  111  112                                             
CONECT   37   38   36  113  114                                             
CONECT   38   37   39   40  115                                             
CONECT   39   38  116  117  118                                             
CONECT   40   59   43   38   41                                             
CONECT   41   40   42                                                       
CONECT   42   41  119  120  121                                             
CONECT   43   44   40  122  123                                             
CONECT   44   45   43  124                                                  
CONECT   45   47   44   46                                                  
CONECT   46   45  125  126  127                                             
CONECT   47   48   45  128                                                  
CONECT   48   47   50   49                                                  
CONECT   49   48  129  130  131                                             
CONECT   50   52   48   51  132                                             
CONECT   51   50  133                                                       
CONECT   52   53   50  134  135                                             
CONECT   53   54   52  136                                                  
CONECT   54   56   53   55                                                  
CONECT   55   54  137  138  139                                             
CONECT   56   58   54   57                                                  
CONECT   57   56                                                            
CONECT   58   19   56                                                       
CONECT   59   40   35                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    2                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   18                                                            
CONECT   88   18                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   24                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   28                                                            
CONECT  102   29                                                            
CONECT  103   29                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   31                                                            
CONECT  107   31                                                            
CONECT  108   34                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   36                                                            
CONECT  113   37                                                            
CONECT  114   37                                                            
CONECT  115   38                                                            
CONECT  116   39                                                            
CONECT  117   39                                                            
CONECT  118   39                                                            
CONECT  119   42                                                            
CONECT  120   42                                                            
CONECT  121   42                                                            
CONECT  122   43                                                            
CONECT  123   43                                                            
CONECT  124   44                                                            
CONECT  125   46                                                            
CONECT  126   46                                                            
CONECT  127   46                                                            
CONECT  128   47                                                            
CONECT  129   49                                                            
CONECT  130   49                                                            
CONECT  131   49                                                            
CONECT  132   50                                                            
CONECT  133   51                                                            
CONECT  134   52                                                            
CONECT  135   52                                                            
CONECT  136   53                                                            
CONECT  137   55                                                            
CONECT  138   55                                                            
CONECT  139   55                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  280    0
END

RDKit          3D

139140  0  0  0  0  0  0  0  0999 V2000
    0.0573    8.1439   -3.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332    7.1541   -2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    7.2159   -2.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9875    8.5693   -1.8760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    6.2909   -1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    6.5067   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    4.7843   -1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    4.5592   -1.2554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698    4.2127   -2.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    2.6744   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    2.2625   -2.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604    2.1550   -3.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9417    0.6529   -3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₈₀O₁₀

Average Mass

829.1690 Da

Monoisotopic Mass

828.57515 Da

IUPAC Name

(1S,3Z,5Z,7S,9Z,13R,15S,16R,17Z,19Z,22S,25S,28S)-7,15-dihydroxy-1-methoxy-4,6,10,16,22,28-hexamethyl-13-[(2R,4E,7R,9R,10R,11S)-7,9,11-trihydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C(=C([H])/C([H])([H])[C@]([H])(O[H])\C(=C(\[H])/C(=C([H])\C([H])([H])[C@]2(OC([H])([H])[H])O[C@@]([H])(C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H])/C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C49H80O10/c1-12-42(51)39(10)46(55)28-40(50)21-18-31(2)27-37(8)47-30-45(54)34(5)17-15-13-14-16-33(4)44(53)29-41-22-20-38(9)49(57-11,59-41)25-24-32(3)26-36(7)43(52)23-19-35(6)48(56)58-47/h13-15,17-19,24,26,33-34,37-43,45-47,50-52,54-55H,12,16,20-23,25,27-30H2,1-11H3/b14-13-,17-15-,31-18+,32-24-,35-19-,36-26-/t33-,34+,37+,38-,39+,40+,41-,42-,43-,45-,46+,47+,49-/m0/s1

InChI Key

ZKFVQRGQCSQKPD-IYQSMFIPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stereptomtces halstedii HC34	JEOL database	Tohyama, S., et al, J. Antibiotics 59, 44 (2006)

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	5.71	ALOGPS
logP	7.9	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	242.13 m³·mol⁻¹	ChemAxon
Polarizability	95.3 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

Not Available

References

General References

Tohyama, S., et al. (2006). Tohyama, S., et al, J. Antibiotics 59, 44 (2006). J. Antibiotics.

Showing NP-Card for halstoctacosanolide C methyl acetal (NP0029577)

MOL for NP0029577 (halstoctacosanolide C methyl acetal)

3D MOL for NP0029577 (halstoctacosanolide C methyl acetal)

3D SDF for NP0029577 (halstoctacosanolide C methyl acetal)

3D-SDF for NP0029577 (halstoctacosanolide C methyl acetal)

PDB for NP0029577 (halstoctacosanolide C methyl acetal)

3D PDB for NP0029577 (halstoctacosanolide C methyl acetal)

SMILES for NP0029577 (halstoctacosanolide C methyl acetal)

INCHI for NP0029577 (halstoctacosanolide C methyl acetal)

Structure for NP0029577 (halstoctacosanolide C methyl acetal)

3D Structure for NP0029577 (halstoctacosanolide C methyl acetal)