ITCMDBv1
IngredientID 19242

Flavin adenine dinucleotide

C27H33N9O15P2

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19242
Core Entity Id
24566
Source Entity Count
1
Preferred Name
Flavin adenine dinucleotide
Name En
Pubchem Id
643975
Smiles Canonical
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Molecular Formula
C27H33N9O15P2
Molecular Weight
785.5570
Inchikey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
Inchi
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
Isomeric Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-2.4240
Num H Donors
9
Num H Acceptors
21
Num Rotatable Bonds
13
Drug Likeness
0.0440
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Flavin adenine dinucleotide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Flavin adenine dinucleotide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
flavin adenine dinucleotide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
146-14-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
146-14-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Adenine-riboflavin dinucleotide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Adenine-riboflavin dinucleotide
Role
alias
Source
HERB_v2
Preferred
No
Name
FAD
Role
alias
Source
itcmdb_public
Preferred
No
Name
FAD
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavin adenin dinucleotide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavin adenin dinucleotide
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavin-adenine dinucleotide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavin-adenine dinucleotide
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavine adenosine diphosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavine adenosine diphosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavine-adenine dinucleotide
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavine-adenine dinucleotide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flaziren (free acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
Flaziren (free acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riboflavin 5'-adenosine diphosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Riboflavin 5'-adenosine diphosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
flavinadenine dinucleotide
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

146-14-5Adenine-riboflavin dinucleotideFADFlavin adenin dinucleotideFlavin-adenine dinucleotideFlavine adenosine diphosphateFlavine-adenine dinucleotideFlaziren (free acid)Riboflavin 5'-adenosine diphosphateflavinadenine dinucleotide

Cross References

Trusted external identifiers retained for this final record.

Hit
C0076
Herb
HBIN026542
Npass
NPC158055
Tcmid
309657813
Pub Chem
643975
Tcmbank
TCMBANKIN017104

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
Mol Wt
785.5570000000001
Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Mol Log P
-2.423959999999997
In Ch Ikey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
Num Hdonors
9
Drug Likeness
0.044
Num Hacceptors
21
Isomeric Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Canonical Smiles
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O
Herb Alias Names
146-14-5Flavin-adenine dinucleotideFlavine-adenine dinucleotideRiboflavin 5'-adenosine diphosphateFADFlavine adenosine diphosphateAdenine-riboflavin dinucleotideFlavin adenin dinucleotideFlaziren (free acid)
Molecular Weight
785.5 g/mol
Molecular Formula
C27H33N9O15P2
Molecular Formula
C27H33N9O15P2
Num Rotatable Bonds
13