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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:26:18 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039897

Secondary Accession Numbers

HMDB39897

Metabolite Identification

Common Name

Hydroxyhomodestruxin B

Description

Hydroxyhomodestruxin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on Hydroxyhomodestruxin B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09121201262D          

 44 45  0  0  0  0            999 V2000
    0.1670   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -1.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0405    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6280    1.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    1.3324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    2.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    0.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0556    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    2.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2248    0.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -3.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    2.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -2.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    3.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    1.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -2.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 44  1  0  0  0  0
 33 42  1  0  0  0  0
 35 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0039897
     RDKit          3D
Hydroxyhomodestruxin B
 97 98  0  0  0  0  0  0  0  0999 V2000
    1.4400    6.0102    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    4.7403    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    3.5781    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    3.6854    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    2.2101    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    1.8997    1.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.5883    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.3526    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    2.4161   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    2.9993   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    3.6904   -2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    3.0174   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    1.8033   -1.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.4797   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -0.1241   -2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -0.4112   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -0.4741   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872   -1.3897   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125   -1.5532   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -0.8282    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223   -2.6682    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -1.7336   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.4831   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -3.2204   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -2.4567   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -3.5792   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.4849   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -4.8168   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -6.0575    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -3.8413   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -4.6576    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -2.9450    0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -3.7166    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -1.5510    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -1.1331    1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -0.4535    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278   -0.6749    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -1.4845   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.7264    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    0.6072   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.4552   -0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.0844   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.7900    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.6709   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    6.1993    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    5.8233    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    6.8148    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.8761    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    4.7781    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.6126    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.6878    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    2.7983    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    4.5572    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    1.5561    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.8836    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    3.3287    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    3.7936   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    2.2290   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    4.7606   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    3.6137   -3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    3.6224   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    2.8037   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    0.0156    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851   -0.9607   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480    0.5150   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1067   -2.5119   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808   -0.6752   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7784   -1.6889   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0732   -1.2147    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1795    0.2629    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -1.2691    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0206   -1.5135   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -3.2214   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8516   -4.9474    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -3.3862   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -4.0616    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -5.4657    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -5.1517   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -3.1852    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -3.9813    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -4.6746    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    0.1537    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -1.0643    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -2.4661   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.6108   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.9575   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.3340    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    1.2550   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643   -0.3303   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    0.8105   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525    1.4300    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.1981   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.3010   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.1784   -1.4459 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
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 16 22  1  0
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 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
M  END


  Mrv0541 09121201262D          

 44 45  0  0  0  0            999 V2000
    0.1670   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -1.3352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -1.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0039897

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H53N5O8/c1-10-18(3)24-29(41)35(9)25(19(4)11-2)30(42)34(8)20(5)26(38)32-15-14-23(37)44-22(17-31(6,7)43)28(40)36-16-12-13-21(36)27(39)33-24/h18-22,24-25,43H,10-17H2,1-9H3,(H,32,38)(H,33,39)

> <INCHI_KEY>
XRVWELKGJFSFHT-UHFFFAOYSA-N

> <FORMULA>
C31H53N5O8

> <MOLECULAR_WEIGHT>
623.7812

> <EXACT_MASS>
623.389413697

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
66.28896694497581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6-bis(butan-2-yl)-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
0.2726420610000002

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.950278192278954

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.523650434923358

> <JCHEM_PKA_STRONGEST_BASIC>
-2.627563507558547

> <JCHEM_POLAR_SURFACE_AREA>
165.66

> <JCHEM_REFRACTIVITY>
162.1819

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-3,6-bis(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039897
     RDKit          3D
Hydroxyhomodestruxin B
 97 98  0  0  0  0  0  0  0  0999 V2000
    1.4400    6.0102    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 71  1  0
 21 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 27 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0       0.312  -2.492   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.228  -2.492   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.563  -1.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.898  -2.492   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.563  -0.182   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -5.437  -2.492   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.898  -4.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.772  -1.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.772  -0.182   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.107  -2.492   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.542   1.152   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -6.772   2.487   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.232   2.487   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.898   1.717   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.563   2.487   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.898   0.177   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.834   3.976   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.228   1.717   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.104   2.487   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.228   0.177   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.438   1.717   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.104   4.027   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.771   2.487   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.105   1.717   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.771   4.027   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       4.105   0.177   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.437   2.487   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.710  -1.004   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.420   0.043   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.232  -4.802   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.232  -6.342   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.567  -4.032   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.438   4.802   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.228   4.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.772   1.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.437   4.027   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.438   0.177   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.706  -3.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.461  -4.864   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.781  -3.958   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.563   4.027   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.438   6.342   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.107   2.487   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.566  -5.572   0.000  0.00  0.00           O+0
CONECT    1    2   28   40                                                  
CONECT    2    1    3   38                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    6    7                                                  
CONECT    5    3                                                            
CONECT    6    4    8                                                       
CONECT    7    4   30                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   18   41                                                  
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18   21   22                                                  
CONECT   20   18                                                            
CONECT   21   19   23   37                                                  
CONECT   22   19   33   34                                                  
CONECT   23   21   24   25                                                  
CONECT   24   23   26   27                                                  
CONECT   25   23                                                            
CONECT   26   24   28                                                       
CONECT   27   24   35   36                                                  
CONECT   28    1   26   29                                                  
CONECT   29   28                                                            
CONECT   30    7   31   32   44                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   22   42                                                       
CONECT   34   22                                                            
CONECT   35   27   43                                                       
CONECT   36   27                                                            
CONECT   37   21                                                            
CONECT   38    2   39                                                       
CONECT   39   38   40                                                       
CONECT   40    1   39                                                       
CONECT   41   15                                                            
CONECT   42   33                                                            
CONECT   43   35                                                            
CONECT   44   30                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

COMPND    HMDB0039897
HETATM    1  C1  UNL     1       1.440   6.010   1.875  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.998   4.740   1.143  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.601   3.578   1.800  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.113   3.685   1.758  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.197   2.210   1.364  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.196   1.900   1.510  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.221   1.588   0.617  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.646   0.353   0.637  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.906   2.416  -0.343  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.030   2.999  -1.451  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.104   3.690  -2.291  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.397   3.017  -1.902  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.926   1.803  -1.166  1.00  0.00           N  
HETATM   14  C11 UNL     1      -3.349   0.480  -1.290  1.00  0.00           C  
HETATM   15  O2  UNL     1      -3.092  -0.124  -2.410  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.066  -0.411  -0.358  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.507  -0.474  -0.953  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.287  -1.390  -0.022  1.00  0.00           C  
HETATM   19  C15 UNL     1      -7.713  -1.553  -0.466  1.00  0.00           C  
HETATM   20  C16 UNL     1      -6.199  -0.828   1.375  1.00  0.00           C  
HETATM   21  O3  UNL     1      -5.722  -2.668   0.004  1.00  0.00           O  
HETATM   22  O4  UNL     1      -3.669  -1.734  -0.357  1.00  0.00           O  
HETATM   23  C17 UNL     1      -2.871  -2.483  -1.141  1.00  0.00           C  
HETATM   24  O5  UNL     1      -3.182  -3.220  -2.116  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.416  -2.457  -0.836  1.00  0.00           C  
HETATM   26  C19 UNL     1      -0.628  -3.579  -1.423  1.00  0.00           C  
HETATM   27  N3  UNL     1      -0.102  -4.485  -0.436  1.00  0.00           N  
HETATM   28  C20 UNL     1       1.225  -4.817  -0.185  1.00  0.00           C  
HETATM   29  O6  UNL     1       1.464  -6.057   0.024  1.00  0.00           O  
HETATM   30  C21 UNL     1       2.379  -3.841  -0.141  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.623  -4.658   0.245  1.00  0.00           C  
HETATM   32  N4  UNL     1       2.165  -2.945   0.978  1.00  0.00           N  
HETATM   33  C23 UNL     1       2.019  -3.717   2.247  1.00  0.00           C  
HETATM   34  C24 UNL     1       2.074  -1.551   0.991  1.00  0.00           C  
HETATM   35  O7  UNL     1       0.917  -1.133   1.445  1.00  0.00           O  
HETATM   36  C25 UNL     1       2.940  -0.454   0.629  1.00  0.00           C  
HETATM   37  C26 UNL     1       4.328  -0.675   0.221  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.664  -1.485  -0.957  1.00  0.00           C  
HETATM   39  C28 UNL     1       4.948   0.726   0.026  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.388   0.607  -0.395  1.00  0.00           C  
HETATM   41  N5  UNL     1       2.176   0.455  -0.249  1.00  0.00           N  
HETATM   42  C30 UNL     1       1.773  -0.084  -1.561  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.824   1.790   0.084  1.00  0.00           C  
HETATM   44  O8  UNL     1       2.089   2.671  -0.826  1.00  0.00           O  
HETATM   45  H1  UNL     1       2.499   6.199   1.619  1.00  0.00           H  
HETATM   46  H2  UNL     1       1.282   5.823   2.949  1.00  0.00           H  
HETATM   47  H3  UNL     1       0.771   6.815   1.532  1.00  0.00           H  
HETATM   48  H4  UNL     1       1.385   4.876   0.093  1.00  0.00           H  
HETATM   49  H5  UNL     1      -0.085   4.778   1.084  1.00  0.00           H  
HETATM   50  H6  UNL     1       1.365   3.613   2.917  1.00  0.00           H  
HETATM   51  H7  UNL     1       3.469   3.688   0.732  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.544   2.798   2.281  1.00  0.00           H  
HETATM   53  H9  UNL     1       3.473   4.557   2.354  1.00  0.00           H  
HETATM   54  H10 UNL     1       1.793   1.556   2.117  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.494   1.884   2.558  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.416   3.329   0.090  1.00  0.00           H  
HETATM   57  H13 UNL     1      -0.368   3.794  -1.134  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.582   2.229  -2.086  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.190   4.761  -2.014  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.871   3.614  -3.368  1.00  0.00           H  
HETATM   61  H17 UNL     1      -3.940   3.622  -1.163  1.00  0.00           H  
HETATM   62  H18 UNL     1      -3.903   2.804  -2.832  1.00  0.00           H  
HETATM   63  H19 UNL     1      -4.274   0.016   0.642  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.385  -0.961  -1.936  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.948   0.515  -1.030  1.00  0.00           H  
HETATM   66  H22 UNL     1      -8.107  -2.512  -0.020  1.00  0.00           H  
HETATM   67  H23 UNL     1      -8.281  -0.675  -0.108  1.00  0.00           H  
HETATM   68  H24 UNL     1      -7.778  -1.689  -1.553  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.073  -1.215   1.945  1.00  0.00           H  
HETATM   70  H26 UNL     1      -6.180   0.263   1.343  1.00  0.00           H  
HETATM   71  H27 UNL     1      -5.286  -1.269   1.861  1.00  0.00           H  
HETATM   72  H28 UNL     1      -5.447  -2.931   0.907  1.00  0.00           H  
HETATM   73  H29 UNL     1      -1.247  -2.339   0.264  1.00  0.00           H  
HETATM   74  H30 UNL     1      -1.021  -1.514  -1.282  1.00  0.00           H  
HETATM   75  H31 UNL     1       0.245  -3.221  -2.034  1.00  0.00           H  
HETATM   76  H32 UNL     1      -1.275  -4.126  -2.142  1.00  0.00           H  
HETATM   77  H33 UNL     1      -0.852  -4.947   0.167  1.00  0.00           H  
HETATM   78  H34 UNL     1       2.491  -3.386  -1.111  1.00  0.00           H  
HETATM   79  H35 UNL     1       4.316  -4.062   0.868  1.00  0.00           H  
HETATM   80  H36 UNL     1       3.244  -5.466   0.937  1.00  0.00           H  
HETATM   81  H37 UNL     1       4.078  -5.152  -0.615  1.00  0.00           H  
HETATM   82  H38 UNL     1       1.409  -3.185   2.983  1.00  0.00           H  
HETATM   83  H39 UNL     1       2.994  -3.981   2.664  1.00  0.00           H  
HETATM   84  H40 UNL     1       1.468  -4.675   2.062  1.00  0.00           H  
HETATM   85  H41 UNL     1       3.047   0.154   1.606  1.00  0.00           H  
HETATM   86  H42 UNL     1       4.882  -1.064   1.112  1.00  0.00           H  
HETATM   87  H43 UNL     1       5.173  -2.466  -0.698  1.00  0.00           H  
HETATM   88  H44 UNL     1       3.906  -1.611  -1.721  1.00  0.00           H  
HETATM   89  H45 UNL     1       5.514  -0.957  -1.509  1.00  0.00           H  
HETATM   90  H46 UNL     1       4.867   1.334   0.932  1.00  0.00           H  
HETATM   91  H47 UNL     1       4.423   1.255  -0.794  1.00  0.00           H  
HETATM   92  H48 UNL     1       6.864  -0.330  -0.078  1.00  0.00           H  
HETATM   93  H49 UNL     1       6.526   0.810  -1.498  1.00  0.00           H  
HETATM   94  H50 UNL     1       6.952   1.430   0.101  1.00  0.00           H  
HETATM   95  H51 UNL     1       2.502   0.198  -2.330  1.00  0.00           H  
HETATM   96  H52 UNL     1       0.800   0.301  -1.915  1.00  0.00           H  
HETATM   97  H53 UNL     1       1.607  -1.178  -1.446  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4    5   50
CONECT    4   51   52   53
CONECT    5    6   43   54
CONECT    6    7   55
CONECT    7    8    8    9
CONECT    9   10   13   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   22   63
CONECT   17   18   64   65
CONECT   18   19   20   21
CONECT   19   66   67   68
CONECT   20   69   70   71
CONECT   21   72
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77
CONECT   28   29   29   30
CONECT   30   31   32   78
CONECT   31   79   80   81
CONECT   32   33   34
CONECT   33   82   83   84
CONECT   34   35   35   36
CONECT   36   37   41   85
CONECT   37   38   39   86
CONECT   38   87   88   89
CONECT   39   40   90   91
CONECT   40   92   93   94
CONECT   41   42   43
CONECT   42   95   96   97
CONECT   43   44   44
END

HMDB0039897
     RDKit          3D
Hydroxyhomodestruxin B
 97 98  0  0  0  0  0  0  0  0999 V2000
    1.4400    6.0102    1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980    4.7403    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    3.5781    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    3.6854    1.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    2.2101    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965    1.8997    1.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    1.5883    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463    0.3526    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9064    2.4161   -0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    2.9993   -1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041    3.6904   -2.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3972    3.0174   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260    1.8033   -1.1660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.4797   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -0.1241   -2.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -0.4112   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5066   -0.4741   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2872   -1.3897   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125   -1.5532   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1989   -0.8282    1.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7223   -2.6682    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -1.7336   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -2.4831   -1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1818   -3.2204   -2.1158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -2.4567   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -3.5792   -1.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.4849   -0.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -4.8168   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -6.0575    0.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -3.8413   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227   -4.6576    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -2.9450    0.9780 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185   -3.7166    2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -1.5510    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -1.1331    1.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400   -0.4535    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278   -0.6749    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -1.4845   -0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    0.7264    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    0.6072   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.4552   -0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.0844   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.7900    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    2.6709   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990    6.1993    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817    5.8233    2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    6.8148    1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    4.8761    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    4.7781    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    3.6126    2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    3.6878    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    2.7983    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    4.5572    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    1.5561    2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    1.8836    2.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    3.3287    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    3.7936   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    2.2290   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899    4.7606   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    3.6137   -3.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9398    3.6224   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9034    2.8037   -2.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    0.0156    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3851   -0.9607   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9480    0.5150   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1067   -2.5119   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2808   -0.6752   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7784   -1.6889   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0732   -1.2147    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1795    0.2629    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861   -1.2691    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4466   -2.9308    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466   -2.3394    0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -1.5135   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453   -3.2214   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -4.1257   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -4.9474    0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -3.3862   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159   -4.0616    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -5.4657    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -5.1517   -0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -3.1852    2.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -3.9813    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676   -4.6746    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468    0.1537    1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8817   -1.0643    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731   -2.4661   -0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.6108   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137   -0.9575   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.3340    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4232    1.2550   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8643   -0.3303   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    0.8105   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9525    1.4300    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    0.1981   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    0.3010   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.1784   -1.4459 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydroxyhomodestruxin b	MeSH

Chemical Formula

C₃₁H₅₃N₅O₈

Average Molecular Weight

623.7812

Monoisotopic Molecular Weight

623.389413697

IUPAC Name

3,6-bis(butan-2-yl)-16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

16-(2-hydroxy-2-methylpropyl)-5,8,9-trimethyl-3,6-bis(sec-butyl)-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O

InChI Identifier

InChI=1S/C31H53N5O8/c1-10-18(3)24-29(41)35(9)25(19(4)11-2)30(42)34(8)20(5)26(38)32-15-14-23(37)44-22(17-31(6,7)43)28(40)36-16-12-13-21(36)27(39)33-24/h18-22,24-25,43H,10-17H2,1-9H3,(H,32,38)(H,33,39)

InChI Key

XRVWELKGJFSFHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Pyrrolidine
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039897)
Cytoplasm (HMDB: HMDB0039897)

Source

Exogenous

Exogenous (HMDB: HMDB0039897)

Food

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.91	ALOGPS
logP	0.27	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.52	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	66.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.659	31661259
DarkChem	[M-H]-	230.864	31661259
DeepCCS	[M+H]+	245.667	30932474
DeepCCS	[M-H]-	243.562	30932474
DeepCCS	[M-2H]-	276.805	30932474
DeepCCS	[M+Na]+	251.58	30932474
AllCCS	[M+H]+	247.2	32859911
AllCCS	[M+H-H2O]+	246.4	32859911
AllCCS	[M+NH4]+	247.9	32859911
AllCCS	[M+Na]+	248.1	32859911
AllCCS	[M-H]-	241.0	32859911
AllCCS	[M+Na-2H]-	244.2	32859911
AllCCS	[M+HCOO]-	247.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.85 minutes	32390414
Predicted by Siyang on May 30, 2022	14.1791 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	80.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2992.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	129.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	209.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	134.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	119.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	514.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	614.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	232.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1127.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	526.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1835.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	338.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	182.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	241.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyhomodestruxin B	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4564.8	Standard polar	33892256
Hydroxyhomodestruxin B	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	3866.7	Standard non polar	33892256
Hydroxyhomodestruxin B	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4270.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydroxyhomodestruxin B,1TMS,isomer #1	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O[Si](C)(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4631.4	Semi standard non polar	33892256
Hydroxyhomodestruxin B,1TMS,isomer #2	CCC(C)C1C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC(C)(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)CC)C(=O)N1C	4335.8	Semi standard non polar	33892256
Hydroxyhomodestruxin B,1TMS,isomer #3	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCN([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4377.9	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC(C)(C)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)CC)C(=O)N1C	4364.6	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC(C)(C)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)CC)C(=O)N1C	4338.1	Standard non polar	33892256
Hydroxyhomodestruxin B,2TMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O[Si](C)(C)C)OC(=O)CCN([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4395.2	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O[Si](C)(C)C)OC(=O)CCN([Si](C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4401.1	Standard non polar	33892256
Hydroxyhomodestruxin B,2TMS,isomer #3	CCC(C)C1C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)CCC(=O)OC(CC(C)(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)CC)C(=O)N1C	4177.1	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TMS,isomer #3	CCC(C)C1C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)CCC(=O)OC(CC(C)(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)CC)C(=O)N1C	4347.9	Standard non polar	33892256
Hydroxyhomodestruxin B,3TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)CCC(=O)OC(CC(C)(C)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)CC)C(=O)N1C	4228.9	Semi standard non polar	33892256
Hydroxyhomodestruxin B,3TMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)N([Si](C)(C)C)CCC(=O)OC(CC(C)(C)O[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)C(C(C)CC)C(=O)N1C	4451.9	Standard non polar	33892256
Hydroxyhomodestruxin B,1TBDMS,isomer #1	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O[Si](C)(C)C(C)(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4845.5	Semi standard non polar	33892256
Hydroxyhomodestruxin B,1TBDMS,isomer #2	CCC(C)C1C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC(C)(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)CC)C(=O)N1C	4629.9	Semi standard non polar	33892256
Hydroxyhomodestruxin B,1TBDMS,isomer #3	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O)OC(=O)CCN([Si](C)(C)C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4653.5	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)CC)C(=O)N1C	4839.8	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TBDMS,isomer #1	CCC(C)C1C(=O)N(C)C(C)C(=O)NCCC(=O)OC(CC(C)(C)O[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)CC)C(=O)N1C	4708.2	Standard non polar	33892256
Hydroxyhomodestruxin B,2TBDMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O[Si](C)(C)C(C)(C)C)OC(=O)CCN([Si](C)(C)C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4872.5	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TBDMS,isomer #2	CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)(C)O[Si](C)(C)C(C)(C)C)OC(=O)CCN([Si](C)(C)C(C)(C)C)C(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O	4764.6	Standard non polar	33892256
Hydroxyhomodestruxin B,2TBDMS,isomer #3	CCC(C)C1C(=O)N(C)C(C)C(=O)N([Si](C)(C)C(C)(C)C)CCC(=O)OC(CC(C)(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)CC)C(=O)N1C	4690.7	Semi standard non polar	33892256
Hydroxyhomodestruxin B,2TBDMS,isomer #3	CCC(C)C1C(=O)N(C)C(C)C(=O)N([Si](C)(C)C(C)(C)C)CCC(=O)OC(CC(C)(C)O)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)C(C(C)CC)C(=O)N1C	4706.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9000053000-27635262d78877d5b1e1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS (1 TMS) - 70eV, Positive	splash10-001i-7500009000-4c7dbf923fb75c6c2550	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxyhomodestruxin B GC-MS ("Hydroxyhomodestruxin B,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 10V, Positive-QTOF	splash10-0a4i-0000019000-9014ccd99ca94b513cf5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 20V, Positive-QTOF	splash10-0a4i-2000079000-5eecb717a2fecf38ca4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 40V, Positive-QTOF	splash10-052o-8000090000-f226c19e1ede85986035	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 10V, Negative-QTOF	splash10-00di-0000059000-f620794307413f09ca02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 20V, Negative-QTOF	splash10-0mba-2000079000-e08cb125899392ef7f55	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 40V, Negative-QTOF	splash10-0ab9-8000091000-a8192c3bdd1cb0bde2ae	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 10V, Negative-QTOF	splash10-00di-0000009000-3059c92ab2dda5637365	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 20V, Negative-QTOF	splash10-05fr-5000009000-186ed37fb5dfc8f9037f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 40V, Negative-QTOF	splash10-0ab9-0000092000-3d4deb7ebc4a34af0ce5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 10V, Positive-QTOF	splash10-00di-0000009000-85d86f08bc30ea07c621	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 20V, Positive-QTOF	splash10-00di-0000009000-c11f14aecd67411bddd0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxyhomodestruxin B 40V, Positive-QTOF	splash10-0a4l-7000090000-b5ae3458e481e4690ca4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019557

KNApSAcK ID

Not Available

Chemspider ID

35014894

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85262217

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Hydroxyhomodestruxin B (HMDB0039897)

MOL for HMDB0039897 (Hydroxyhomodestruxin B)

3D MOL for HMDB0039897 (Hydroxyhomodestruxin B)

3D SDF for HMDB0039897 (Hydroxyhomodestruxin B)

3D-SDF for HMDB0039897 (Hydroxyhomodestruxin B)

PDB for HMDB0039897 (Hydroxyhomodestruxin B)

3D PDB for HMDB0039897 (Hydroxyhomodestruxin B)

SMILES for HMDB0039897 (Hydroxyhomodestruxin B)

INCHI for HMDB0039897 (Hydroxyhomodestruxin B)

Structure for HMDB0039897 (Hydroxyhomodestruxin B)

3D Structure for HMDB0039897 (Hydroxyhomodestruxin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra