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Showing metabocard for (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone (HMDB0127639)

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Record Information
Version5.0
StatusPredicted
Creation Date2017-09-13 14:00:25 UTC
Update Date2021-09-14 15:46:12 UTC
HMDB IDHMDB0127639
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone
Description(1r,16z,24z,29z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone is classified as a member of the macrolide lactams. Macrolide lactams are cyclic polyketides containing both a cyclic amide and a cyclic ester group (1r,16z,24z,29z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone is considered to be a practically insoluble (in water) and a very weak acidic compound (1r,16z,24z,29z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone can be found in humans.
Structure
Data?1563875281
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)


  Mrv1652303102017012D          

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M  END
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3D MOL for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)

HMDB0127639
     RDKit          3D
(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2...
145149  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)


  Mrv1652303102017012D          

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M  END
> <DATABASE_ID>
HMDB0127639

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1

> <INCHI_KEY>
BVWYFFNZCOYQSA-RVTOTPHVSA-N

> <FORMULA>
C51H79NO14

> <MOLECULAR_WEIGHT>
930.186

> <EXACT_MASS>
929.550056228

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
102.46571996093816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
6.82465783766667

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.368197907121498

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963727691517043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.040520864948624

> <JCHEM_POLAR_SURFACE_AREA>
207.95999999999992

> <JCHEM_REFRACTIVITY>
248.75950000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)

HMDB0127639
     RDKit          3D
(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2...
145149  0  0  0  0  0  0  0  0999 V2000
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    3.5095    1.6887   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950   -0.0446   -2.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341    0.7652   -2.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336   -0.6111   -1.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936   -1.8152   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257   -1.9025    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    0.1173    1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3987    0.3619    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -1.4694    2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7523   -0.1212    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7843   -2.1923    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7243   -0.4343   -0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6196   -3.9266    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311   -4.8350    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868   -5.3873    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6755   -4.9033    2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3590   -3.4020   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6346   -2.2950   -1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    0.4562    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.5879    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.3189   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5293    2.5732    1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333    4.0881    1.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    3.8689    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.1891   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3632    3.2969   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.4945   -3.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9406    4.9478   -2.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    5.9349   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    6.4002   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763    7.2964   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909    8.2022    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    8.3386    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    8.6193    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545    7.1423    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615    7.3516   -1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421    7.5901   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9364    6.0801   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4227    5.3094    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    4.2221    0.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999    6.2296   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6476    3.8669   -1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3557    3.5229   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953    4.8820   -2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3549    5.4052    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7141    2.9686    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    2.9914    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    0.8291    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2469    1.5332   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581   -1.0039   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214    0.0101   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625   -1.7127   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  8 10  1  0
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 66145  1  0
M  END
Download

PDB for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      -0.099   2.183   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.316   6.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.177   4.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929  -7.854   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.921   5.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.761   7.786   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.992  -9.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.025  -8.957   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.848   6.475   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.061   8.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.418  -3.528   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.880  -4.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.438  -2.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.965   0.152   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.400  -9.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.867   1.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.922  -9.367   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.285   1.890   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.915  -1.387   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.362  -5.227   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.034   3.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.140   5.954   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.220   1.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.692  -5.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.825   3.743   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.640  -7.831   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.821   3.283   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.343   1.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.551   5.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.990   2.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.833  -6.608   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.005   4.216   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.629   6.251   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.514  -8.736   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.637   2.215   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.558  -7.871   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.919  -2.596   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.472   3.418   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.798   4.434   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.198  -2.901   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.170  -7.372   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.572   1.939   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.243   4.345   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.800  -4.319   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.210   5.175   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.089   6.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.593   5.853   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.451  -6.416   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.545  -5.333   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.134  -1.071   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.150  -7.239   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      14.381  -4.039   0.000  0.00  0.00           N+0
HETATM   53  O   UNK     0      22.890   4.020   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.832   5.575   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       3.387   6.477   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.889   7.744   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.410  -7.621   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.741  -6.303   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.674  -1.121   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      12.577  -7.816   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       4.555  -8.784   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      20.430   5.874   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       5.069   7.301   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.271  -4.131   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      15.017   0.464   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.672  -6.807   0.000  0.00  0.00           O+0
HETATM   67  H   UNK     0      -0.560   0.367   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.620  -1.505   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.599   7.424   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.541  -6.597   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.786   1.106   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.787   4.002   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      17.407   3.142   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.089   3.122   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.878 -10.232   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      20.055   2.817   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.000  -6.435   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.427  -2.217   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      22.702   2.491   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.673  -2.456   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.786  -5.961   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.154   1.337   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      21.660   4.947   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.144  -3.567   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.290   4.690   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.117   4.405   0.000  0.00  0.00           H+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   61                                                            
CONECT    9   62                                                            
CONECT   10   63                                                            
CONECT   11   12   13                                                       
CONECT   12   11   20                                                       
CONECT   13   11   37                                                       
CONECT   14   19   28   67                                                  
CONECT   15   17   34                                                       
CONECT   16   18   35                                                       
CONECT   17   15   36                                                       
CONECT   18   16   38                                                       
CONECT   19   14   40   68                                                  
CONECT   20   12   52                                                       
CONECT   21   28   32                                                       
CONECT   22   29   33   69                                                  
CONECT   23   30   35                                                       
CONECT   24   31   44   70                                                  
CONECT   25   35   43                                                       
CONECT   26   36   41                                                       
CONECT   27   39   42                                                       
CONECT   28    1   14   21   71                                             
CONECT   29    2   22   39   72                                             
CONECT   30    3   23   42   73                                             
CONECT   31    4   24   41                                                  
CONECT   32    5   21   45   74                                             
CONECT   33    6   22   46                                                  
CONECT   34    7   15   51   75                                             
CONECT   35   16   23   25   76                                             
CONECT   36   17   26   66   77                                             
CONECT   37   13   50   52   78                                             
CONECT   38   18   43   53   79                                             
CONECT   39   27   29   54                                                  
CONECT   40   19   44   64   80                                             
CONECT   41   26   31   61   81                                             
CONECT   42   27   30   65   82                                             
CONECT   43   25   38   62   83                                             
CONECT   44   24   40   64   84                                             
CONECT   45   32   47   55                                                  
CONECT   46   33   47   56   85                                             
CONECT   47   45   46   63   86                                             
CONECT   48   49   51   57                                                  
CONECT   49   48   52   58                                                  
CONECT   50   37   59   65                                                  
CONECT   51   34   48   60   66                                             
CONECT   52   20   37   49                                                  
CONECT   53   38                                                            
CONECT   54   39                                                            
CONECT   55   45                                                            
CONECT   56   46                                                            
CONECT   57   48                                                            
CONECT   58   49                                                            
CONECT   59   50                                                            
CONECT   60   51                                                            
CONECT   61    8   41                                                       
CONECT   62    9   43                                                       
CONECT   63   10   47                                                       
CONECT   64   40   44                                                       
CONECT   65   42   50                                                       
CONECT   66   36   51                                                       
CONECT   67   14                                                            
CONECT   68   19                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   32                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   44                                                            
CONECT   85   46                                                            
CONECT   86   47                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END
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3D PDB for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)

COMPND    HMDB0127639
HETATM    1  C1  UNL     1      -5.903  -1.964   2.573  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.297  -1.212   1.577  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.758  -1.551   0.333  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.728  -2.004  -0.645  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.574  -2.765  -0.016  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.995  -4.219  -0.027  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.854  -4.989   0.587  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.645  -4.727  -0.286  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.804  -5.417  -1.639  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.334  -3.285  -0.493  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.631  -3.220  -1.725  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.453  -2.498  -0.717  1.00  0.00           O  
HETATM   13  C10 UNL     1      -0.434  -2.676   0.507  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.533  -1.385   0.560  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.506  -3.256   1.406  1.00  0.00           C  
HETATM   16  O5  UNL     1       0.218  -3.062   2.671  1.00  0.00           O  
HETATM   17  N1  UNL     1       1.681  -3.993   1.192  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.857  -5.280   1.859  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.767  -6.368   0.822  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.141  -5.801  -0.553  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.333  -4.874  -0.290  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.834  -3.610   0.378  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.580  -2.606  -0.635  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.428  -3.021  -1.840  1.00  0.00           O  
HETATM   25  O7  UNL     1       2.484  -1.268  -0.455  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.326  -0.313   0.064  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.435   0.108  -0.869  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.897   0.666  -2.172  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.442  -0.945  -1.162  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.204  -1.464   0.032  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.975  -0.382   0.730  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.082  -0.925   1.566  1.00  0.00           C  
HETATM   33  C25 UNL     1       8.971  -1.895   0.817  1.00  0.00           C  
HETATM   34  O8  UNL     1       9.406  -1.357  -0.392  1.00  0.00           O  
HETATM   35  C26 UNL     1       8.061  -3.100   0.528  1.00  0.00           C  
HETATM   36  O9  UNL     1       7.407  -3.398   1.715  1.00  0.00           O  
HETATM   37  C27 UNL     1       7.597  -4.711   2.123  1.00  0.00           C  
HETATM   38  C28 UNL     1       7.059  -2.604  -0.475  1.00  0.00           C  
HETATM   39  C29 UNL     1       2.602   0.878   0.666  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.668   1.443  -0.302  1.00  0.00           C  
HETATM   41  O10 UNL     1       1.098   0.752  -1.126  1.00  0.00           O  
HETATM   42  C31 UNL     1       1.338   2.922  -0.358  1.00  0.00           C  
HETATM   43  C32 UNL     1       1.544   3.418   1.054  1.00  0.00           C  
HETATM   44  C33 UNL     1      -0.047   3.020  -0.826  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.450   4.112  -1.451  1.00  0.00           C  
HETATM   46  C35 UNL     1      -1.572   3.966  -2.429  1.00  0.00           C  
HETATM   47  C36 UNL     1       0.126   5.424  -1.244  1.00  0.00           C  
HETATM   48  O11 UNL     1       1.427   5.512  -0.830  1.00  0.00           O  
HETATM   49  C37 UNL     1      -0.756   6.344  -0.385  1.00  0.00           C  
HETATM   50  O12 UNL     1      -0.002   6.654   0.761  1.00  0.00           O  
HETATM   51  C38 UNL     1       0.206   8.022   0.899  1.00  0.00           C  
HETATM   52  C39 UNL     1      -1.989   5.696   0.073  1.00  0.00           C  
HETATM   53  O13 UNL     1      -1.834   4.560   0.560  1.00  0.00           O  
HETATM   54  C40 UNL     1      -3.364   6.272   0.003  1.00  0.00           C  
HETATM   55  C41 UNL     1      -3.621   6.810  -1.357  1.00  0.00           C  
HETATM   56  C42 UNL     1      -4.332   5.221   0.445  1.00  0.00           C  
HETATM   57  C43 UNL     1      -5.676   5.243  -0.179  1.00  0.00           C  
HETATM   58  C44 UNL     1      -5.636   4.366  -1.436  1.00  0.00           C  
HETATM   59  C45 UNL     1      -6.648   4.676   0.826  1.00  0.00           C  
HETATM   60  C46 UNL     1      -6.707   3.426   1.192  1.00  0.00           C  
HETATM   61  C47 UNL     1      -5.567   2.575   1.558  1.00  0.00           C  
HETATM   62  O14 UNL     1      -5.935   1.366   2.345  1.00  0.00           O  
HETATM   63  C48 UNL     1      -5.492   1.245   1.046  1.00  0.00           C  
HETATM   64  C49 UNL     1      -6.515   0.808   0.090  1.00  0.00           C  
HETATM   65  C50 UNL     1      -6.550  -0.442  -0.317  1.00  0.00           C  
HETATM   66  C51 UNL     1      -7.415  -0.786  -1.479  1.00  0.00           C  
HETATM   67  H1  UNL     1      -5.524  -1.683   3.583  1.00  0.00           H  
HETATM   68  H2  UNL     1      -7.007  -1.935   2.538  1.00  0.00           H  
HETATM   69  H3  UNL     1      -5.615  -3.023   2.428  1.00  0.00           H  
HETATM   70  H4  UNL     1      -6.521  -2.375   0.451  1.00  0.00           H  
HETATM   71  H5  UNL     1      -5.249  -2.644  -1.415  1.00  0.00           H  
HETATM   72  H6  UNL     1      -4.386  -1.117  -1.217  1.00  0.00           H  
HETATM   73  H7  UNL     1      -3.561  -2.448   1.058  1.00  0.00           H  
HETATM   74  H8  UNL     1      -4.910  -4.327   0.555  1.00  0.00           H  
HETATM   75  H9  UNL     1      -4.211  -4.561  -1.060  1.00  0.00           H  
HETATM   76  H10 UNL     1      -3.017  -6.087   0.573  1.00  0.00           H  
HETATM   77  H11 UNL     1      -2.650  -4.580   1.577  1.00  0.00           H  
HETATM   78  H12 UNL     1      -0.797  -5.192   0.214  1.00  0.00           H  
HETATM   79  H13 UNL     1      -0.802  -5.390  -2.113  1.00  0.00           H  
HETATM   80  H14 UNL     1      -2.146  -6.435  -1.447  1.00  0.00           H  
HETATM   81  H15 UNL     1      -2.476  -4.834  -2.302  1.00  0.00           H  
HETATM   82  H16 UNL     1      -1.231  -3.094  -2.476  1.00  0.00           H  
HETATM   83  H17 UNL     1       2.895  -5.358   2.283  1.00  0.00           H  
HETATM   84  H18 UNL     1       1.187  -5.434   2.714  1.00  0.00           H  
HETATM   85  H19 UNL     1       2.512  -7.182   1.010  1.00  0.00           H  
HETATM   86  H20 UNL     1       0.798  -6.852   0.729  1.00  0.00           H  
HETATM   87  H21 UNL     1       1.291  -5.225  -0.951  1.00  0.00           H  
HETATM   88  H22 UNL     1       2.482  -6.573  -1.244  1.00  0.00           H  
HETATM   89  H23 UNL     1       3.888  -4.670  -1.222  1.00  0.00           H  
HETATM   90  H24 UNL     1       4.014  -5.455   0.381  1.00  0.00           H  
HETATM   91  H25 UNL     1       3.689  -3.327   1.070  1.00  0.00           H  
HETATM   92  H26 UNL     1       3.863  -0.764   0.961  1.00  0.00           H  
HETATM   93  H27 UNL     1       4.907   1.008  -0.369  1.00  0.00           H  
HETATM   94  H28 UNL     1       3.509   1.689  -2.064  1.00  0.00           H  
HETATM   95  H29 UNL     1       3.195  -0.045  -2.670  1.00  0.00           H  
HETATM   96  H30 UNL     1       4.734   0.765  -2.928  1.00  0.00           H  
HETATM   97  H31 UNL     1       6.134  -0.611  -1.963  1.00  0.00           H  
HETATM   98  H32 UNL     1       4.894  -1.815  -1.606  1.00  0.00           H  
HETATM   99  H33 UNL     1       5.526  -1.903   0.785  1.00  0.00           H  
HETATM  100  H34 UNL     1       6.253   0.117   1.443  1.00  0.00           H  
HETATM  101  H35 UNL     1       7.399   0.362   0.033  1.00  0.00           H  
HETATM  102  H36 UNL     1       7.683  -1.469   2.449  1.00  0.00           H  
HETATM  103  H37 UNL     1       8.752  -0.121   1.934  1.00  0.00           H  
HETATM  104  H38 UNL     1       9.784  -2.192   1.481  1.00  0.00           H  
HETATM  105  H39 UNL     1       9.724  -0.434  -0.272  1.00  0.00           H  
HETATM  106  H40 UNL     1       8.620  -3.927   0.093  1.00  0.00           H  
HETATM  107  H41 UNL     1       7.031  -4.835   3.079  1.00  0.00           H  
HETATM  108  H42 UNL     1       7.187  -5.387   1.350  1.00  0.00           H  
HETATM  109  H43 UNL     1       8.676  -4.903   2.338  1.00  0.00           H  
HETATM  110  H44 UNL     1       6.359  -3.402  -0.798  1.00  0.00           H  
HETATM  111  H45 UNL     1       7.635  -2.295  -1.387  1.00  0.00           H  
HETATM  112  H46 UNL     1       2.046   0.456   1.556  1.00  0.00           H  
HETATM  113  H47 UNL     1       3.392   1.588   0.999  1.00  0.00           H  
HETATM  114  H48 UNL     1       2.093   3.319  -1.068  1.00  0.00           H  
HETATM  115  H49 UNL     1       1.529   2.573   1.807  1.00  0.00           H  
HETATM  116  H50 UNL     1       0.733   4.088   1.409  1.00  0.00           H  
HETATM  117  H51 UNL     1       2.560   3.869   1.180  1.00  0.00           H  
HETATM  118  H52 UNL     1      -0.766   2.189  -0.662  1.00  0.00           H  
HETATM  119  H53 UNL     1      -2.363   3.297  -2.095  1.00  0.00           H  
HETATM  120  H54 UNL     1      -1.117   3.494  -3.351  1.00  0.00           H  
HETATM  121  H55 UNL     1      -1.941   4.948  -2.792  1.00  0.00           H  
HETATM  122  H56 UNL     1       0.120   5.935  -2.259  1.00  0.00           H  
HETATM  123  H57 UNL     1       1.779   6.400  -1.067  1.00  0.00           H  
HETATM  124  H58 UNL     1      -0.976   7.296  -0.863  1.00  0.00           H  
HETATM  125  H59 UNL     1       0.791   8.202   1.801  1.00  0.00           H  
HETATM  126  H60 UNL     1       0.844   8.339   0.039  1.00  0.00           H  
HETATM  127  H61 UNL     1      -0.721   8.619   0.837  1.00  0.00           H  
HETATM  128  H62 UNL     1      -3.454   7.142   0.724  1.00  0.00           H  
HETATM  129  H63 UNL     1      -2.761   7.352  -1.797  1.00  0.00           H  
HETATM  130  H64 UNL     1      -4.442   7.590  -1.326  1.00  0.00           H  
HETATM  131  H65 UNL     1      -3.936   6.080  -2.115  1.00  0.00           H  
HETATM  132  H66 UNL     1      -4.423   5.309   1.567  1.00  0.00           H  
HETATM  133  H67 UNL     1      -3.860   4.222   0.203  1.00  0.00           H  
HETATM  134  H68 UNL     1      -6.000   6.230  -0.522  1.00  0.00           H  
HETATM  135  H69 UNL     1      -4.648   3.867  -1.551  1.00  0.00           H  
HETATM  136  H70 UNL     1      -6.356   3.523  -1.262  1.00  0.00           H  
HETATM  137  H71 UNL     1      -5.995   4.882  -2.329  1.00  0.00           H  
HETATM  138  H72 UNL     1      -7.355   5.405   1.268  1.00  0.00           H  
HETATM  139  H73 UNL     1      -7.714   2.969   1.230  1.00  0.00           H  
HETATM  140  H74 UNL     1      -4.677   2.991   2.075  1.00  0.00           H  
HETATM  141  H75 UNL     1      -4.457   0.829   0.865  1.00  0.00           H  
HETATM  142  H76 UNL     1      -7.247   1.533  -0.278  1.00  0.00           H  
HETATM  143  H77 UNL     1      -6.758  -1.004  -2.358  1.00  0.00           H  
HETATM  144  H78 UNL     1      -8.121   0.010  -1.711  1.00  0.00           H  
HETATM  145  H79 UNL     1      -7.963  -1.713  -1.207  1.00  0.00           H  
CONECT    1    2   67   68   69
CONECT    2    3
CONECT    3    4   65   70
CONECT    4    5   71   72
CONECT    5    6   12   73
CONECT    6    7   74   75
CONECT    7    8   76   77
CONECT    8    9   10   78
CONECT    9   79   80   81
CONECT   10   11   12   13
CONECT   11   82
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   22
CONECT   18   19   83   84
CONECT   19   20   85   86
CONECT   20   21   87   88
CONECT   21   22   89   90
CONECT   22   23   91
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   39   92
CONECT   27   28   29   93
CONECT   28   94   95   96
CONECT   29   30   97   98
CONECT   30   31   38   99
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34   35  104
CONECT   34  105
CONECT   35   36   38  106
CONECT   36   37
CONECT   37  107  108  109
CONECT   38  110  111
CONECT   39   40  112  113
CONECT   40   41   41   42
CONECT   42   43   44  114
CONECT   43  115  116  117
CONECT   44   45   45  118
CONECT   45   46   47
CONECT   46  119  120  121
CONECT   47   48   49  122
CONECT   48  123
CONECT   49   50   52  124
CONECT   50   51
CONECT   51  125  126  127
CONECT   52   53   53   54
CONECT   54   55   56  128
CONECT   55  129  130  131
CONECT   56   57  132  133
CONECT   57   58   59  134
CONECT   58  135  136  137
CONECT   59   60   60  138
CONECT   60   61  139
CONECT   61   62   63  140
CONECT   62   63
CONECT   63   64  141
CONECT   64   65   65  142
CONECT   65   66
CONECT   66  143  144  145
END
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SMILES for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)

[H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC
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INCHI for HMDB0127639 ((1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone)

InChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC51H79NO14
Average Molecular Weight930.186
Monoisotopic Molecular Weight929.550056228
IUPAC Name(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone
Traditional Name(1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone
CAS Registry NumberNot Available
SMILES
[H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC
InChI Identifier
InChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1
InChI KeyBVWYFFNZCOYQSA-RVTOTPHVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolide lactams
Sub ClassNot Available
Direct ParentMacrolide lactams
Alternative Parents
Substituents
  • Macrolide lactam
  • Alpha-amino acid ester
  • Macrolide
  • Alpha-amino acid or derivatives
  • Cyclohexanol
  • Oxane
  • Piperidine
  • Cyclic alcohol
  • Tertiary carboxylic acid amide
  • Cyclic ketone
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid ester
  • Hemiacetal
  • Ketone
  • Lactam
  • Lactone
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Alcohol
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.02ALOGPS
logP6.82ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area207.96 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity248.76 m³·mol⁻¹ChemAxon
Polarizability102.47 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-327.3330932474
DeepCCS[M+Na]+301.35230932474
AllCCS[M+H]+300.232859911
AllCCS[M+H-H2O]+299.632859911
AllCCS[M+NH4]+300.732859911
AllCCS[M+Na]+300.932859911
AllCCS[M-H]-267.832859911
AllCCS[M+Na-2H]-275.432859911
AllCCS[M+HCOO]-283.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 10V, Positive-QTOFsplash10-01q9-0000000029-c6bc5f1609bf196ba4822019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 20V, Positive-QTOFsplash10-03ec-0500000297-1252eb835b0ee96b46322019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 40V, Positive-QTOFsplash10-01p6-6300000394-f9621ce5ed17bae3e19d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 10V, Negative-QTOFsplash10-004i-0000000009-ee08fe2f16814dd8ffe22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 20V, Negative-QTOFsplash10-03fr-0000000049-373966ccd871e5f214f02019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 40V, Negative-QTOFsplash10-01q9-0000000092-787eccb75f4aece53fc22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 10V, Negative-QTOFsplash10-004i-0000000009-fd6509ea53639ca4433a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 20V, Negative-QTOFsplash10-003s-0000000091-be96a9797e786517aa252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 40V, Negative-QTOFsplash10-00gl-0100000952-181a1921120f7734c7a32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 10V, Positive-QTOFsplash10-001i-0000000097-49ccf55123b8d8bc9f6f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 20V, Positive-QTOFsplash10-001i-0000000094-d7d79f1892045755411a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone 40V, Positive-QTOFsplash10-0036-3800000977-7190ba2d210398099dcc2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131833975
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.