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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:46 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029809

Secondary Accession Numbers

HMDB29809

Metabolite Identification

Common Name

Phytosulfokine a

Description

Phytosulfokine a belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on Phytosulfokine a.

Structure

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

  Mrv0541 05061304522D          

 57 58  0  0  0  0            999 V2000
   -0.1322    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447   -0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3697    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697    1.0461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1678    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -2.5263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072   -2.5263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    3.9039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14 13  1  0  0  0  0
 17  2  1  0  0  0  0
 17  4  1  0  0  0  0
 18  3  1  0  0  0  0
 19  5  2  0  0  0  0
 19  6  1  0  0  0  0
 19 15  1  0  0  0  0
 20  7  2  0  0  0  0
 20  8  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 35 26  2  0  0  0  0
 36 24  1  0  0  0  0
 36 32  2  0  0  0  0
 37 25  1  0  0  0  0
 37 31  2  0  0  0  0
 38 27  1  0  0  0  0
 38 29  2  0  0  0  0
 39 28  1  0  0  0  0
 39 30  2  0  0  0  0
 40 18  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  2  0  0  0  0
 47 33  1  0  0  0  0
 54 21  1  0  0  0  0
 55 22  1  0  0  0  0
 56 48  1  0  0  0  0
 56 49  2  0  0  0  0
 56 50  2  0  0  0  0
 56 54  1  0  0  0  0
 57 51  1  0  0  0  0
 57 52  2  0  0  0  0
 57 53  2  0  0  0  0
 57 55  1  0  0  0  0
M  END

HMDB0029809
     RDKit          3D
Phytosulfokine a
103104  0  0  0  0  0  0  0  0999 V2000
   -1.6037   -1.0006   -4.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.5079   -3.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -1.6573   -3.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -2.8152   -3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.3838   -2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -2.6169   -2.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -3.2903   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -2.8341   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -4.5712   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -5.6383   -1.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -4.3899   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -3.9724    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -2.6097    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.1718    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -3.0633    3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.5629    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -2.2179    5.3385 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3281   -3.4377    5.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -1.1848    4.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -1.5150    6.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -4.4098    2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -4.8463    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -0.6797   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.2934   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.3489   -1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    0.3442    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.8604   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    2.4027   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    2.8110    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    3.3216   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.4455   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    3.9553   -1.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    3.0789   -2.2538 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7452    3.8276   -3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    2.9553   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.5425   -2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    3.0368   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    2.5285   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.1715    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.3222    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.0903    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -1.6431    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.6577    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644   -0.9320    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    0.5659    0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    1.5770    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.5001    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    3.6092    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0993   -0.6956   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -3.3446    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -4.8408   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -5.7853   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -5.3999   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2054   -3.1040    1.2499 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
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M  END

  Mrv0541 05061304522D          

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M  END
> <DATABASE_ID>
HMDB0029809

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(\O)=N\C(CCC(O)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H46N6O16S2/c1-4-17(2)27(38-29(42)23(34)15-19-5-9-21(10-6-19)54-56(48,49)50)31(44)37-25(16-20-7-11-22(12-8-20)55-57(51,52)53)30(43)39-28(18(3)40)32(45)36-24(33(46)47)13-14-26(35)41/h5-12,17-18,23-25,27-28,40H,4,13-16,34H2,1-3H3,(H2,35,41)(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,46,47)(H,48,49,50)(H,51,52,53)

> <INCHI_KEY>
BSUVNQLYZGXYQY-UHFFFAOYSA-N

> <FORMULA>
C33H46N6O16S2

> <MOLECULAR_WEIGHT>
846.879

> <EXACT_MASS>
846.241170834

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
81.7379372858871

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1,3-dihydroxybutylidene}amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.0438504738245263

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.7990908668777337

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4059109398216414

> <JCHEM_PKA_STRONGEST_BASIC>
9.538885594481627

> <JCHEM_POLAR_SURFACE_AREA>
385.19

> <JCHEM_REFRACTIVITY>
208.06540000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1,3-dihydroxybutylidene}amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029809
     RDKit          3D
Phytosulfokine a
103104  0  0  0  0  0  0  0  0999 V2000
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    3.2442   -4.8408   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -5.7853   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -5.3999   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -5.3489   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -3.6354   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -1.8978   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.1029    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.0208    6.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -5.1392    3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -5.9239    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.1196   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.1722    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    2.2979    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    2.1683   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    2.7238    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    3.6182    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.8447   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    3.1212   -3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    2.2141   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    1.2784    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -2.4045   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -0.9889    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956    1.0616    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.9713    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.9627    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    4.3228    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914    3.2384    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    4.1144    3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    4.4174    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650    3.1401   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.7474    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -4.4811    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.9064    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -3.3308    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -3.1040    1.2499 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
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 13 14  1  0
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 17 18  2  0
 17 19  2  0
 17 20  1  0
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  5 23  1  0
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 42 43  1  0
 43 44  1  0
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 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
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 56101  1  0
 56102  1  0
 57103  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.247   0.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.523   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.717   9.955   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.523   1.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.717  -0.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.407  -2.048   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.523   7.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.523   9.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.487  -2.048   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.177  -3.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.063   7.287   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.063   9.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.027   5.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.797   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.407   0.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.787   8.621   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.247   3.286   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.177   9.955   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.177  -0.715   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.247   8.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.717  -3.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.833   8.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.867   0.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.487   5.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.557   7.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.787   3.286   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.407   8.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.097   1.953   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.097   7.287   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.557   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.177   7.287   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.717   4.620   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.097  -0.715   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0     -14.107   3.286   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -8.717   7.287   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0      -1.787   5.954   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0      -2.557   1.953   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      -4.867   8.621   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      -6.407  11.288   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -14.107   5.954   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.867   3.286   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.867   5.954   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.097   4.620   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.407   5.954   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -7.177   4.620   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -9.487   3.286   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.567  -4.716   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -11.027  -3.176   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -11.027  -6.256   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       3.809   6.517   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.477   8.057   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       5.913   5.954   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.487  -4.716   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.373   8.621   0.000  0.00  0.00           O+0
HETATM   56  S   UNK     0     -11.027  -4.716   0.000  0.00  0.00           S+0
HETATM   57  S   UNK     0       5.143   7.287   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4    1   17                                                       
CONECT    5    9   19                                                       
CONECT    6   10   19                                                       
CONECT    7   11   20                                                       
CONECT    8   12   20                                                       
CONECT    9    5   21                                                       
CONECT   10    6   21                                                       
CONECT   11    7   22                                                       
CONECT   12    8   22                                                       
CONECT   13   14   24                                                       
CONECT   14   13   26                                                       
CONECT   15   19   23                                                       
CONECT   16   20   25                                                       
CONECT   17    2    4   27                                                  
CONECT   18    3   28   40                                                  
CONECT   19    5    6   15                                                  
CONECT   20    7    8   16                                                  
CONECT   21    9   10   54                                                  
CONECT   22   11   12   55                                                  
CONECT   23   15   29   34                                                  
CONECT   24   13   33   36                                                  
CONECT   25   16   30   37                                                  
CONECT   26   14   35   41                                                  
CONECT   27   17   31   38                                                  
CONECT   28   18   32   39                                                  
CONECT   29   23   38   42                                                  
CONECT   30   25   39   43                                                  
CONECT   31   27   37   44                                                  
CONECT   32   28   36   45                                                  
CONECT   33   24   46   47                                                  
CONECT   34   23                                                            
CONECT   35   26                                                            
CONECT   36   24   32                                                       
CONECT   37   25   31                                                       
CONECT   38   27   29                                                       
CONECT   39   28   30                                                       
CONECT   40   18                                                            
CONECT   41   26                                                            
CONECT   42   29                                                            
CONECT   43   30                                                            
CONECT   44   31                                                            
CONECT   45   32                                                            
CONECT   46   33                                                            
CONECT   47   33                                                            
CONECT   48   56                                                            
CONECT   49   56                                                            
CONECT   50   56                                                            
CONECT   51   57                                                            
CONECT   52   57                                                            
CONECT   53   57                                                            
CONECT   54   21   56                                                       
CONECT   55   22   57                                                       
CONECT   56   48   49   50   54                                             
CONECT   57   51   52   53   55                                             
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

COMPND    HMDB0029809
HETATM    1  C1  UNL     1      -1.604  -1.001  -4.985  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.646  -0.508  -3.884  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.256  -1.657  -3.602  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.602  -2.815  -3.132  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.420  -1.384  -2.693  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.134  -2.617  -2.574  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.272  -3.290  -1.515  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.702  -2.834  -0.351  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.056  -4.571  -1.556  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.275  -5.638  -1.010  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.407  -4.390  -0.946  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.426  -3.972   0.451  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.420  -2.610   0.743  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.449  -2.172   2.050  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.484  -3.063   3.103  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.512  -2.563   4.389  1.00  0.00           O  
HETATM   17  S1  UNL     1       3.166  -2.218   5.339  1.00  0.00           S  
HETATM   18  O3  UNL     1       2.328  -3.438   5.632  1.00  0.00           O  
HETATM   19  O4  UNL     1       2.290  -1.185   4.663  1.00  0.00           O  
HETATM   20  O5  UNL     1       3.715  -1.515   6.777  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.491  -4.410   2.836  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.461  -4.846   1.507  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.097  -0.680  -1.469  1.00  0.00           C  
HETATM   24  O6  UNL     1       2.128  -0.293  -0.591  1.00  0.00           O  
HETATM   25  N3  UNL     1      -0.075  -0.349  -1.068  1.00  0.00           N  
HETATM   26  C16 UNL     1      -0.337   0.344   0.148  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.421   1.860  -0.024  1.00  0.00           C  
HETATM   28  C18 UNL     1       0.853   2.403  -0.556  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.857   2.811   0.315  1.00  0.00           C  
HETATM   30  C20 UNL     1       3.058   3.322  -0.162  1.00  0.00           C  
HETATM   31  C21 UNL     1       3.305   3.445  -1.511  1.00  0.00           C  
HETATM   32  O7  UNL     1       4.505   3.955  -1.932  1.00  0.00           O  
HETATM   33  S2  UNL     1       5.905   3.079  -2.254  1.00  0.00           S  
HETATM   34  O8  UNL     1       6.745   3.828  -3.273  1.00  0.00           O  
HETATM   35  O9  UNL     1       6.785   2.955  -1.026  1.00  0.00           O  
HETATM   36  O10 UNL     1       5.625   1.542  -2.823  1.00  0.00           O  
HETATM   37  C22 UNL     1       2.301   3.037  -2.372  1.00  0.00           C  
HETATM   38  C23 UNL     1       1.105   2.528  -1.904  1.00  0.00           C  
HETATM   39  C24 UNL     1      -1.657  -0.172   0.666  1.00  0.00           C  
HETATM   40  O11 UNL     1      -2.222   0.322   1.833  1.00  0.00           O  
HETATM   41  N4  UNL     1      -2.312  -1.090   0.046  1.00  0.00           N  
HETATM   42  C25 UNL     1      -3.561  -1.643   0.450  1.00  0.00           C  
HETATM   43  C26 UNL     1      -4.655  -0.658   0.472  1.00  0.00           C  
HETATM   44  O12 UNL     1      -5.964  -0.932   0.821  1.00  0.00           O  
HETATM   45  N5  UNL     1      -4.371   0.566   0.139  1.00  0.00           N  
HETATM   46  C27 UNL     1      -5.418   1.577   0.145  1.00  0.00           C  
HETATM   47  C28 UNL     1      -5.173   2.500   1.294  1.00  0.00           C  
HETATM   48  C29 UNL     1      -6.155   3.609   1.460  1.00  0.00           C  
HETATM   49  C30 UNL     1      -5.738   4.391   2.652  1.00  0.00           C  
HETATM   50  N6  UNL     1      -6.516   4.549   3.652  1.00  0.00           N  
HETATM   51  O13 UNL     1      -4.481   4.956   2.672  1.00  0.00           O  
HETATM   52  C31 UNL     1      -5.338   2.333  -1.127  1.00  0.00           C  
HETATM   53  O14 UNL     1      -4.404   2.091  -1.957  1.00  0.00           O  
HETATM   54  O15 UNL     1      -6.269   3.314  -1.446  1.00  0.00           O  
HETATM   55  C32 UNL     1      -3.473  -2.431   1.755  1.00  0.00           C  
HETATM   56  C33 UNL     1      -2.524  -3.610   1.590  1.00  0.00           C  
HETATM   57  O16 UNL     1      -4.713  -2.953   2.105  1.00  0.00           O  
HETATM   58  H1  UNL     1      -1.071  -1.700  -5.662  1.00  0.00           H  
HETATM   59  H2  UNL     1      -2.076  -0.151  -5.508  1.00  0.00           H  
HETATM   60  H3  UNL     1      -2.419  -1.584  -4.509  1.00  0.00           H  
HETATM   61  H4  UNL     1      -1.333  -0.246  -3.055  1.00  0.00           H  
HETATM   62  H5  UNL     1      -0.121   0.367  -4.311  1.00  0.00           H  
HETATM   63  H6  UNL     1       0.644  -1.995  -4.612  1.00  0.00           H  
HETATM   64  H7  UNL     1      -0.090  -3.450  -2.386  1.00  0.00           H  
HETATM   65  H8  UNL     1      -1.547  -2.434  -2.659  1.00  0.00           H  
HETATM   66  H9  UNL     1      -0.942  -3.461  -3.969  1.00  0.00           H  
HETATM   67  H10 UNL     1       2.099  -0.696  -3.286  1.00  0.00           H  
HETATM   68  H11 UNL     1       0.919  -3.345   0.088  1.00  0.00           H  
HETATM   69  H12 UNL     1       3.244  -4.841  -2.639  1.00  0.00           H  
HETATM   70  H13 UNL     1       2.497  -5.785  -0.016  1.00  0.00           H  
HETATM   71  H14 UNL     1       1.252  -5.400  -1.063  1.00  0.00           H  
HETATM   72  H15 UNL     1       4.972  -5.349  -1.099  1.00  0.00           H  
HETATM   73  H16 UNL     1       4.952  -3.635  -1.571  1.00  0.00           H  
HETATM   74  H17 UNL     1       4.391  -1.898  -0.094  1.00  0.00           H  
HETATM   75  H18 UNL     1       4.443  -1.103   2.281  1.00  0.00           H  
HETATM   76  H19 UNL     1       4.570  -1.021   6.628  1.00  0.00           H  
HETATM   77  H20 UNL     1       4.517  -5.139   3.630  1.00  0.00           H  
HETATM   78  H21 UNL     1       4.468  -5.924   1.328  1.00  0.00           H  
HETATM   79  H22 UNL     1       2.925   0.120  -1.017  1.00  0.00           H  
HETATM   80  H23 UNL     1       0.393   0.172   0.956  1.00  0.00           H  
HETATM   81  H24 UNL     1      -0.551   2.298   0.995  1.00  0.00           H  
HETATM   82  H25 UNL     1      -1.251   2.168  -0.657  1.00  0.00           H  
HETATM   83  H26 UNL     1       1.687   2.724   1.376  1.00  0.00           H  
HETATM   84  H27 UNL     1       3.791   3.618   0.597  1.00  0.00           H  
HETATM   85  H28 UNL     1       5.902   0.845  -2.185  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.465   3.121  -3.447  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.331   2.214  -2.583  1.00  0.00           H  
HETATM   88  H31 UNL     1      -2.103   1.278   2.143  1.00  0.00           H  
HETATM   89  H32 UNL     1      -3.846  -2.405  -0.335  1.00  0.00           H  
HETATM   90  H33 UNL     1      -6.634  -0.989   0.043  1.00  0.00           H  
HETATM   91  H34 UNL     1      -6.396   1.062   0.208  1.00  0.00           H  
HETATM   92  H35 UNL     1      -4.165   2.971   1.125  1.00  0.00           H  
HETATM   93  H36 UNL     1      -5.068   1.963   2.261  1.00  0.00           H  
HETATM   94  H37 UNL     1      -6.128   4.323   0.611  1.00  0.00           H  
HETATM   95  H38 UNL     1      -7.191   3.238   1.622  1.00  0.00           H  
HETATM   96  H39 UNL     1      -7.465   4.114   3.620  1.00  0.00           H  
HETATM   97  H40 UNL     1      -3.709   4.417   3.087  1.00  0.00           H  
HETATM   98  H41 UNL     1      -7.265   3.140  -1.428  1.00  0.00           H  
HETATM   99  H42 UNL     1      -3.148  -1.747   2.566  1.00  0.00           H  
HETATM  100  H43 UNL     1      -2.883  -4.481   2.197  1.00  0.00           H  
HETATM  101  H44 UNL     1      -2.502  -3.906   0.524  1.00  0.00           H  
HETATM  102  H45 UNL     1      -1.518  -3.331   1.986  1.00  0.00           H  
HETATM  103  H46 UNL     1      -5.205  -3.104   1.250  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4    5   63
CONECT    4   64   65   66
CONECT    5    6   23   67
CONECT    6    7    7
CONECT    7    8    9
CONECT    8   68
CONECT    9   10   11   69
CONECT   10   70   71
CONECT   11   12   72   73
CONECT   12   13   13   22
CONECT   13   14   74
CONECT   14   15   15   75
CONECT   15   16   21
CONECT   16   17
CONECT   17   18   18   19   19
CONECT   17   20
CONECT   20   76
CONECT   21   22   22   77
CONECT   22   78
CONECT   23   24   25   25
CONECT   24   79
CONECT   25   26
CONECT   26   27   39   80
CONECT   27   28   81   82
CONECT   28   29   29   38
CONECT   29   30   83
CONECT   30   31   31   84
CONECT   31   32   37
CONECT   32   33
CONECT   33   34   34   35   35
CONECT   33   36
CONECT   36   85
CONECT   37   38   38   86
CONECT   38   87
CONECT   39   40   41   41
CONECT   40   88
CONECT   41   42
CONECT   42   43   55   89
CONECT   43   44   45   45
CONECT   44   90
CONECT   45   46
CONECT   46   47   52   91
CONECT   47   48   92   93
CONECT   48   49   94   95
CONECT   49   50   50   51
CONECT   50   96
CONECT   51   97
CONECT   52   53   53   54
CONECT   54   98
CONECT   55   56   57   99
CONECT   56  100  101  102
CONECT   57  103
END

HMDB0029809
     RDKit          3D
Phytosulfokine a
103104  0  0  0  0  0  0  0  0999 V2000
   -1.6037   -1.0006   -4.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -0.5079   -3.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556   -1.6573   -3.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -2.8152   -3.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203   -1.3838   -2.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -2.6169   -2.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -3.2903   -1.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -2.8341   -0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563   -4.5712   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -5.6383   -1.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -4.3899   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -3.9724    0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -2.6097    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.1718    2.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842   -3.0633    3.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -2.5629    4.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -2.2179    5.3385 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.3281   -3.4377    5.6319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -1.1848    4.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -1.5150    6.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -4.4098    2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -4.8463    1.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -0.6797   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -0.2934   -0.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -0.3489   -1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372    0.3442    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4211    1.8604   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    2.4027   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    2.8110    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    3.3216   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053    3.4455   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050    3.9553   -1.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    3.0789   -2.2538 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.7452    3.8276   -3.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855    2.9553   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    1.5425   -2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    3.0368   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    2.5285   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.1715    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2224    0.3222    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -1.0903    0.0463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5609   -1.6431    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548   -0.6577    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644   -0.9320    0.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3705    0.5659    0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    1.5770    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.5001    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546    3.6092    1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7383    4.3907    2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158    4.5495    3.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810    4.9562    2.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3382    2.3333   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    2.0912   -1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691    3.3139   -1.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728   -2.4306    1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -3.6096    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -2.9533    2.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.7002   -5.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761   -0.1512   -5.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189   -1.5837   -4.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -0.2463   -3.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213    0.3668   -4.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6436   -1.9946   -4.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0898   -3.4500   -2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -2.4336   -2.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418   -3.4606   -3.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.6956   -3.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -3.3446    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -4.8408   -2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -5.7853   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -5.3999   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9715   -5.3489   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -3.6354   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -1.8978   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -1.1029    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -1.0208    6.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -5.1392    3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -5.9239    1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.1196   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    0.1722    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    2.2979    0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506    2.1683   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    2.7238    1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    3.6182    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.8447   -2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    3.1212   -3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    2.2141   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033    1.2784    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8458   -2.4045   -0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -0.9889    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3956    1.0616    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.9713    1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0677    1.9627    2.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1278    4.3228    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1914    3.2384    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4646    4.1144    3.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    4.4174    3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650    3.1401   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.7474    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -4.4811    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.9064    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -3.3308    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054   -3.1040    1.2499 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  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 15 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  2  0
 33 36  1  0
 31 37  1  0
 37 38  2  0
 26 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 49 51  1  0
 46 52  1  0
 52 53  2  0
 52 54  1  0
 42 55  1  0
 55 56  1  0
 55 57  1  0
 22 12  1  0
 38 28  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  2 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  4 66  1  0
  5 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 13 74  1  0
 14 75  1  0
 20 76  1  0
 21 77  1  0
 22 78  1  0
 24 79  1  0
 26 80  1  0
 27 81  1  0
 27 82  1  0
 29 83  1  0
 30 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 46 91  1  0
 47 92  1  0
 47 93  1  0
 48 94  1  0
 48 95  1  0
 50 96  1  0
 51 97  1  0
 54 98  1  0
 55 99  1  0
 56100  1  0
 56101  1  0
 56102  1  0
 57103  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Phytosulphokine a	Generator
2-({2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene)amino]-1,3-dihydroxybutylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoate	HMDB
2-({2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene)amino]-1,3-dihydroxybutylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoate	HMDB
2-({2-[(2-{[2-({2-amino-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-[4-(sulphooxy)phenyl]propylidene)amino]-1,3-dihydroxybutylidene}amino)-4-(C-hydroxycarbonimidoyl)butanoic acid	HMDB

Chemical Formula

C₃₃H₄₆N₆O₁₆S₂

Average Molecular Weight

846.879

Monoisotopic Molecular Weight

846.241170834

IUPAC Name

2-[(Z)-{2-[(Z)-{2-[(Z)-{2-[(Z)-{2-amino-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1-hydroxy-3-methylpentylidene}amino]-1-hydroxy-3-[4-(sulfooxy)phenyl]propylidene}amino]-1,3-dihydroxybutylidene}amino]-4-(C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

CAS Registry Number

179667-62-0

SMILES

CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(\O)=N\C(CCC(O)=N)C(O)=O

InChI Identifier

InChI=1S/C33H46N6O16S2/c1-4-17(2)27(38-29(42)23(34)15-19-5-9-21(10-6-19)54-56(48,49)50)31(44)37-25(16-20-7-11-22(12-8-20)55-57(51,52)53)30(43)39-28(18(3)40)32(45)36-24(33(46)47)13-14-26(35)41/h5-12,17-18,23-25,27-28,40H,4,13-16,34H2,1-3H3,(H2,35,41)(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,46,47)(H,48,49,50)(H,51,52,53)

InChI Key

BSUVNQLYZGXYQY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Phenylsulfate
Alpha-amino acid or derivatives
Amphetamine or derivatives
Arylsulfate
Phenoxy compound
Aralkylamine
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Amino acid or derivatives
Secondary alcohol
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Primary aliphatic amine
Amine
Organic nitrogen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029809)
Cytoplasm (HMDB: HMDB0029809)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029809)

Source

Endogenous

Endogenous (HMDB: HMDB0029809)

Plant

Plant (HMDB: HMDB0029809)

Exogenous

Food

Food (HMDB: HMDB0029809)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0029809)

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	0.065 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.044	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	385.19 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	208.07 m³·mol⁻¹	ChemAxon
Polarizability	81.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	279.349	30932474
DeepCCS	[M-H]-	277.554	30932474
DeepCCS	[M-2H]-	311.587	30932474
DeepCCS	[M+Na]+	285.461	30932474
AllCCS	[M+H]+	273.9	32859911
AllCCS	[M+H-H2O]+	274.1	32859911
AllCCS	[M+NH4]+	273.7	32859911
AllCCS	[M+Na]+	273.6	32859911
AllCCS	[M-H]-	264.9	32859911
AllCCS	[M+Na-2H]-	269.6	32859911
AllCCS	[M+HCOO]-	274.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytosulfokine a	CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(\O)=N\C(CCC(O)=N)C(O)=O	8158.8	Standard polar	33892256
Phytosulfokine a	CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(\O)=N\C(CCC(O)=N)C(O)=O	4439.7	Standard non polar	33892256
Phytosulfokine a	CCC(C)C(\N=C(/O)C(N)CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(CC1=CC=C(OS(O)(=O)=O)C=C1)C(\O)=N\C(C(C)O)C(\O)=N\C(CCC(O)=N)C(O)=O	6768.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 10V, Positive-QTOF	splash10-01ta-0341110190-dc6e510675d05017df9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 20V, Positive-QTOF	splash10-0002-2982210320-61d3102a426cf383c0e8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 40V, Positive-QTOF	splash10-00kb-4693100000-97457a6f2c2dcfbd5315	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 10V, Negative-QTOF	splash10-002b-0011003390-303200ea3e3032f7d037	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 20V, Negative-QTOF	splash10-002b-1011011930-0887af9703a406a5f979	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 40V, Negative-QTOF	splash10-006x-9517322100-b218a880baa948d33bd3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 10V, Positive-QTOF	splash10-002b-0145001290-8c3e70e10f493c01311f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 20V, Positive-QTOF	splash10-00pi-7595122150-6b037b9686d0ebb2f6cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 40V, Positive-QTOF	splash10-00ks-2942000310-2bf46e012ec7afbe4bfc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 10V, Negative-QTOF	splash10-002b-0320113090-4792434871611e3a682a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 20V, Negative-QTOF	splash10-0006-6922107000-8ef98974ce5fcbac0c95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytosulfokine a 40V, Negative-QTOF	splash10-0006-9660010000-2ccadf919233820cd9f8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB001020

KNApSAcK ID

C00057158

Chemspider ID

35013085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72795529

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 Phytosulfokine a (HMDB0029809)

MOL for HMDB0029809 (Phytosulfokine a)

3D MOL for HMDB0029809 (Phytosulfokine a)

3D SDF for HMDB0029809 (Phytosulfokine a)

3D-SDF for HMDB0029809 (Phytosulfokine a)

PDB for HMDB0029809 (Phytosulfokine a)

3D PDB for HMDB0029809 (Phytosulfokine a)

SMILES for HMDB0029809 (Phytosulfokine a)

INCHI for HMDB0029809 (Phytosulfokine a)

Structure for HMDB0029809 (Phytosulfokine a)

3D Structure for HMDB0029809 (Phytosulfokine a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

NMR Spectra