NP-MRD: Showing NP-Card for Sphingofungin A (NP0005172)

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Record Information

Version

1.0

Created at

2020-12-09 02:29:51 UTC

Updated at

2021-07-15 16:51:15 UTC

NP-MRD ID

NP0005172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sphingofungin A

Provided By

NPAtlas

Description

2-Carbamimidamido-3,4,5,14-tetrahydroxyicos-6-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Sphingofungin A is found in Aspergillus, Aspergillus fumigatus and Aspergillus fumigatus ATCC 20857. It was first documented in 1992 (PMID: 1500351). Based on a literature review very few articles have been published on 2-carbamimidamido-3,4,5,14-tetrahydroxyicos-6-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

 71 70  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118173D          

 71 70  0  0  0  0            999 V2000
    9.3845    1.9844   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4294    0.8101    0.3739 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2612   -0.0577   -0.8221 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5216   -1.3175   -0.6990 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1142   -1.3755   -0.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9527   -1.0383    1.1976 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6484   -1.1022    1.8679 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9283   -0.7185    3.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -0.3423    1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8586   -0.5430    0.1535 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5697    0.3426    0.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0252    0.0741   -1.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2168    0.8262   -1.6502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3728    0.5400   -0.7282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7941   -0.8633   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -1.3840   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -0.6983   -1.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9332    0.4256   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   -0.3057   -0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5137    0.6941    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    0.2647   -0.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9658    1.3538   -1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995    0.6634   -0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8222   -0.4538    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0438   -0.4453    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4904   -1.5148    2.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9657    0.5912    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    1.8247    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0178    1.6761    2.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481    3.0352    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4788    2.6215    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    1.5604   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    2.5144   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    0.3593    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    1.4112    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    0.5902   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060   -0.2674   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -1.8480   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623   -2.0406   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -0.6938   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -2.4341   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -1.8331    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -0.0954    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2071    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230   -1.0852    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.5790    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.7776    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.5966    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -0.2360   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.0622    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.3828    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    0.3655   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -1.0086   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.6751   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.9277   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    0.8335    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    1.1900   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.5769   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -2.4891   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711   -1.3790   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.1761   -3.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -1.1956    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    0.4664    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7174   -0.5360   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    1.9568   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2794    0.9690   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7760   -2.4283    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5374   -1.3902    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6522    0.5510    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9634    1.4539    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550    3.4393   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  1  0  0  0
  8 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  6  0  0  0
 18 61  1  0  0  0  0
 19 62  1  1  0  0  0
 20 63  1  0  0  0  0
 21 64  1  6  0  0  0
 22 65  1  0  0  0  0
 23 66  1  6  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 30 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N=C(N([H])[H])N([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11-/t15-,16+,17-,18-,19-/m1/s1

> <INCHI_KEY>
FFZVMOYYSHXZHW-UHFFFAOYSA-N

> <FORMULA>
C21H41N3O6

> <MOLECULAR_WEIGHT>
431.574

> <EXACT_MASS>
431.299536052

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
48.983379123005065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6Z,14R)-2-[(diaminomethylidene)amino]-3,4,5,14-tetrahydroxyicos-6-enoic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
0.2066622326250244

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.837809659662884

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.138684886976216

> <JCHEM_PKA_STRONGEST_BASIC>
10.530930690678323

> <JCHEM_POLAR_SURFACE_AREA>
182.61999999999998

> <JCHEM_REFRACTIVITY>
115.7757

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6Z,14R)-2-[(diaminomethylidene)amino]-3,4,5,14-tetrahydroxyicos-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 70  0  0  0  0  0  0  0  0999 V2000
    9.3845    1.9844   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4294    0.8101    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612   -0.0577   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216   -1.3175   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142   -1.3755   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -1.0383    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -1.1022    1.8679 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9283   -0.7185    3.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4683   -0.3423    1.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586   -0.5430    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.3426    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252    0.0741   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    0.8262   -1.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    0.5400   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941   -0.8633   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -1.3840   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1597   -0.6983   -1.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9332    0.4256   -2.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0887   -0.3057   -0.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5137    0.6941    0.4166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    0.2647   -0.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9658    1.3538   -1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3995    0.6634   -0.0198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8222   -0.4538    0.8110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0438   -0.4453    1.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4904   -1.5148    2.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9657    0.5912    0.9111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0096    1.8247    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0178    1.6761    2.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481    3.0352    0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4788    2.6215    0.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    1.5604   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8649    2.5144   -0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    0.3593    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    1.4112    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    0.5902   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060   -0.2674   -1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889   -1.8480   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623   -2.0406   -0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334   -0.6938   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -2.4341   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6145   -1.8331    1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -0.0954    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.2071    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8230   -1.0852    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.5790    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    0.7776    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -1.5966    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -0.2360   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.0622    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639    1.3828    0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    0.3655   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -1.0086   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.6751   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.9277   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    0.8335    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2218    1.1900   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.5769   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445   -2.4891   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711   -1.3790   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749    0.1761   -3.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3428   -1.1956    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    0.4664    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7174   -0.5360   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3427    1.9568   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2794    0.9690   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7760   -2.4283    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5374   -1.3902    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6522    0.5510    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9634    1.4539    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550    3.4393   -0.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 19 62  1  1
 20 63  1  0
 21 64  1  6
 22 65  1  0
 23 66  1  6
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 30 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       9.384   1.984  -0.049  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.429   0.810   0.374  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.261  -0.058  -0.822  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.522  -1.317  -0.699  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.114  -1.375  -0.219  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.953  -1.038   1.198  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.648  -1.102   1.868  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.928  -0.719   3.248  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.468  -0.342   1.498  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.859  -0.543   0.154  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.570   0.343   0.043  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.025   0.074  -1.328  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.217   0.826  -1.650  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.373   0.540  -0.728  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.794  -0.863  -0.709  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.943  -1.384  -1.015  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.160  -0.698  -1.475  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.933   0.426  -2.257  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.089  -0.306  -0.348  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.514   0.694   0.417  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.334   0.265  -0.994  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.966   1.354  -1.762  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.399   0.663  -0.020  0.00  0.00           C+0
HETATM   24  N   UNK     0      -7.822  -0.454   0.811  0.00  0.00           N+0
HETATM   25  C   UNK     0      -9.044  -0.445   1.228  0.00  0.00           C+0
HETATM   26  N   UNK     0      -9.490  -1.515   2.038  0.00  0.00           N+0
HETATM   27  N   UNK     0      -9.966   0.591   0.911  0.00  0.00           N+0
HETATM   28  C   UNK     0      -7.010   1.825   0.799  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.018   1.676   2.052  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.648   3.035   0.236  0.00  0.00           O+0
HETATM   31  H   UNK     0       9.479   2.622   0.856  0.00  0.00           H+0
HETATM   32  H   UNK     0      10.356   1.560  -0.338  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.865   2.514  -0.873  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.868   0.359   1.256  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.484   1.411   0.572  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.827   0.590  -1.673  0.00  0.00           H+0
HETATM   37  H   UNK     0       9.306  -0.267  -1.274  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.589  -1.848  -1.727  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.162  -2.041  -0.064  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.533  -0.694  -0.899  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.767  -2.434  -0.362  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.614  -1.833   1.759  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.470  -0.095   1.549  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.343  -2.207   1.959  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.823  -1.085   3.476  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.646  -0.579   2.272  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.590   0.778   1.690  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.537  -1.597   0.028  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.498  -0.236  -0.685  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.898  -0.062   0.819  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.864   1.383   0.165  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.802   0.366  -2.067  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.847  -1.009  -1.494  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.455   0.675  -2.716  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.003   1.928  -1.540  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.039   0.834   0.292  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.222   1.190  -0.971  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.998  -1.577  -0.379  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.045  -2.489  -0.927  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.771  -1.379  -2.126  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.875   0.176  -3.216  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.343  -1.196   0.286  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.439   0.466   1.374  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.717  -0.536  -1.688  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.343   1.957  -1.303  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.279   0.969  -0.622  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.776  -2.428   1.640  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.537  -1.390   3.066  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.652   0.551   0.126  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.963   1.454   1.497  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.155   3.439  -0.540  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8    9   44                                             
CONECT    8    7   45                                                       
CONECT    9    7   10   46   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   58                                                  
CONECT   16   15   17   59                                                  
CONECT   17   16   18   19   60                                             
CONECT   18   17   61                                                       
CONECT   19   17   20   21   62                                             
CONECT   20   19   63                                                       
CONECT   21   19   22   23   64                                             
CONECT   22   21   65                                                       
CONECT   23   21   24   28   66                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   67   68                                                  
CONECT   27   25   69   70                                                  
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   71                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   30                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

RDKit          3D

71 70  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 15 16  2  0
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 21 22  1  0
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 23 24  1  0
 24 25  2  3
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 28 29  2  0
 28 30  1  0
  1 31  1  0
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  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  6
 18 61  1  0
 19 62  1  1
 20 63  1  0
 21 64  1  6
 22 65  1  0
 23 66  1  6
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 30 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Carbamimidamido-3,4,5,14-tetrahydroxyicos-6-enoate	Generator
2-(Diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoate	Generator

Chemical Formula

C₂₁H₄₁N₃O₆

Average Mass

431.5740 Da

Monoisotopic Mass

431.29954 Da

IUPAC Name

(2R,3R,4R,5S,6Z,14R)-2-[(diaminomethylidene)amino]-3,4,5,14-tetrahydroxyicos-6-enoic acid

Traditional Name

(2R,3R,4R,5S,6Z,14R)-2-[(diaminomethylidene)amino]-3,4,5,14-tetrahydroxyicos-6-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCC(O)CCCCCCC=CC(O)C(O)C(O)C(N=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)

InChI Key

FFZVMOYYSHXZHW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	1500351
Aspergillus fumigatus	LOTUS Database	35616633
Aspergillus fumigatus ATCC 20857	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Alpha-amino acid or derivatives
Amino fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Hydroxy acid
Unsaturated fatty acid
Secondary alcohol
Guanidine
Polyol
Carboximidamide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organic oxide
Alcohol
Imine
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.56	ALOGPS
logP	0.21	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.62 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	115.78 m³·mol⁻¹	ChemAxon
Polarizability	48.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017409

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129331

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

VanMiddlesworth F, Giacobbe RA, Lopez M, Garrity G, Bland JA, Bartizal K, Fromtling RA, Polishook J, Zweerink M, Edison AM, et al.: Sphingofungins A, B, C, and D; a new family of antifungal agents. I. Fermentation, isolation, and biological activity. J Antibiot (Tokyo). 1992 Jun;45(6):861-7. doi: 10.7164/antibiotics.45.861. [PubMed:1500351 ]

Showing NP-Card for Sphingofungin A (NP0005172)

MOL for NP0005172 (Sphingofungin A)

3D MOL for NP0005172 (Sphingofungin A)

3D SDF for NP0005172 (Sphingofungin A)

3D-SDF for NP0005172 (Sphingofungin A)

PDB for NP0005172 (Sphingofungin A)

3D PDB for NP0005172 (Sphingofungin A)

SMILES for NP0005172 (Sphingofungin A)

INCHI for NP0005172 (Sphingofungin A)

Structure for NP0005172 (Sphingofungin A)

3D Structure for NP0005172 (Sphingofungin A)